OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming...

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OpenTox REST Application Programming Interface OpenTox EC FP7 funded project, aims to develop distributed framework for predictive toxicology. The building blocks considered are : data, chemical structures, algorithms and models. The framework allows to build models, apply models, validate models, access and query data in various ways. Technologies used are REST style web services and W3C Resource Description Framework for description of services. Information about OpenTox is available at http://opentox.org API = Application Programming Interface The way applications talk to each other The way developers talk to applications Representational State Transfer (REST) REST is a software architecture style, defined by Roy Fielding in his PhD thesis (2000) . There is a multitude of information on RESTful design principles, development frameworks and examples. For a start, the following references could be recommended: Chapter 5 of Fielding's dissertation Leonard Richardson, Sam Ruby,RESTful Web Services,O'Reilly 2007 From SOA to REST: Designing and Implementing RESTful Services, Tutorial at WWW2009 How Do I Model State? Let Me Count the Ways, ACM Queue 2009 rest-discuss Yahoo group Richardson Maturity Model: steps toward the glory of REST Contrary to established WS-SOAP standards, there are no (currently) standards for RESTful applications, but merely design guides. Perhaps the first move towards standardization is the upcoming (First International Workshop on RESTful Design WS-REST 2010 ) to be held at WWW 2010 in Raleigh, North Carolina, USA next 26 April 2010. Besides all discussions, setting REST against SOAP , this kind of comparison is not entirely correct, for SOAP is a protocol, and REST is an architectural style, not a protocol. SOAP vs REST REST style can be briefly summarized as:

Transcript of OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming...

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OpenTox REST Application Programming Interface

OpenTox EC FP7 funded project aims to develop distributed framework for predictive toxicology The building

blocks considered are data chemical structures algorithms and models The framework allows to build

models apply models validate models access and query data in various ways Technologies used are

REST style web services and W3C Resource Description Framework for description of services

Information about OpenTox is available at httpopentoxorg

API = Application Programming Interface The way applications talk to each other

The way developers talk to applications

Representational State Transfer (REST)

REST is a software architecture style defined by Roy Fielding in his PhD thesis (2000) There is

a multitude of information on RESTful design principles development frameworks and

examples For a start the following references could be recommended

Chapter 5 of Fieldings dissertation

Leonard Richardson Sam RubyRESTful Web ServicesOReilly 2007

From SOA to REST Designing and Implementing RESTful Services Tutorial at WWW2009

How Do I Model State Let Me Count the Ways ACM Queue 2009

rest-discuss Yahoo group

Richardson Maturity Model steps toward the glory of REST

Contrary to established WS-SOAP standards there are no (currently) standards for RESTful

applications but merely design guides Perhaps the first move towards standardization is the

upcoming (First International Workshop on RESTful Design WS-REST 2010) to be held at

WWW 2010 in Raleigh North Carolina USA next 26 April 2010

Besides all discussions setting REST against SOAP this kind of comparison is not entirely

correct for SOAP is a protocol and REST is an architectural style not a protocol

SOAP vs REST

REST style can be briefly summarized as

Design principles

Resource oriented

Every object (resource) is named and addressable (eg HTTP URL )

Example httpperfsonarservicenetMeasurementArchiveinterfaceinterface_identifier

RESTfull API design starts by identifying most important objects and groups of objects

supported by the software system and proceeds by defining URL patterns Common patterns are

Returns list of objects in some format httpmyservicenetmyobject

Returns representation(s) of an object identified by myobjectid httpmyservicenetmyobjectmyobjectid

Patterns may be nested eg httpmyservicenetmyobjectmyobjectiddetailsdetailsid

Transport protocol

HTTP is the most popular choice of transport protocol but there are examples of systems using other protocols as well

Operations

Resources (nouns) support limited number of operations (verbs) HTTP operations are the

common choice when the transport protocol is HTTP

RESTful operations

GET (retrieve the object under specified URL) PUT (update the content of an object at the specified URL) POST (create a new object and return the URL of the newly created resource) DELETE (delete the object)

All operations except POST should be safe (no side effects) and idempotent (same effect if

executed multiple times)

Non-RESTful operations

Everything else eg POST XML message to httpmyservicenetdoSmthHere

Deciding on the operation to be done on the basis of interpreting POSTed message content (the

way a typical SOAP service works) is NOT recommended This is referred to as overloaded

POST and considered violation of RESTful principles

Resource representation

Every resource is defined by an URI If GET operation on a resource URI returns some content

it is regarded as dereferencable (effectively it is an URL) A resource may return content in

different formats (by specifying MediaType in the Accept header of GET operation) The

content is regarded as resource representation There could be multiple representations of the

same resource (eg texthtml or textxml)

RESTfull API design includes specification of allowed media types for each resourceoperation

pair

Hypermedia as the Engine of Application State (HATEOAS)

All resources should be reachable via a single (or minimum) number of entry points into a

RESTful applications Thus a representation of a resource should return hypermedia links to

related resources

For example datasetid resource should return links to compoundid and propertyid used to represent the dataset content

REST APIs must be hypertext driven

Error codes

HTTP Status codes are used to indicate an operation success or failure

RESTfull API design includes specification of status codes for each resourceoperation pair

Constraints

Client-server - Clients are separated from servers by a uniform interface

Cacheable - Clients are able to cache responses

Stateless design

No client context should be stored on the server between requests Each request from any client

contains all of the information necessary to service the request and any state is held in the

client

Cookies are considered bad practice

Layered

A client cannot ordinarily tell whether it is connected directly to the end server or to an

intermediary along the way Intermediary servers may improve system scalability by enabling

load balancing and by providing shared caches They may also enforce security policies

Uniform interface

The uniform interface between clients and servers (HTTP GETPUTPOSTDELETE verbs only)

simplifies and decouples the architecture which enables each part to evolve independently

Design goals

Scalability of component interactions Generality of interfaces Independent deployment of components Intermediary components to reduce latency enforce security and encapsulate legacy systems

RESTful design principles are advocated as being successful for underlying the existing WWW

architecture REST application are becoming increasingly popular the trend with major service

vendors are to offer REST API along with an existing SOAP API Some report REST API usage

is increasing and SOAP API usage decreasing

RDF

(description of the resources) 1

httpstackoverflowcomquestions1740341what-is-the-difference-between-rdf-and-owl

Resources are described in terms of properties and

property values using RDF statements

- Statements are represented as triples consisting of a

1 httpenwikipediaorgwikiResource_Description_Framework

subject predicate and object [S P O]

Components

OpenTox considers the following set of entities as essential building blocks of a predictive toxicology

framework

- Chemical compound structure

- Chemical compound properties and identifiers

- Dataset of chemical compounds and various properties (measured or calculated)

- Algorithms

o Data processing algorithms

Algorithms generating certain values based on chemical structure (eg

descriptor calculation)

Data preprocessing (eg Principal component analysis feature selection)

Structure processing (eg structure optimization)

Algorithms relating set of structures to another set of structures (eg similarity

search or metabolite generation)

o Machine learning algorithms

Supervised (eg Regression Classification)

Unsupervised (eg Clustering )

o Prediction algorithms defined by experts (eg series of structural alerts defined by

human experts not derived by learning algorithms)

- Models

o Models are generated by applying machine learning algorithms to specific dataset

given specific parameters

o In case of expert defined rules models are generated by the corresponding algorithms

without requirement for a training dataset

- Validation

o Validation provides procedures independent of model building facilities (eg

crossvalidation) and generates relevant statistics

- Reports

o Various types of reports might be generated using building blocks listed (eg validation

report can be generated using validation object a model and a dataset)

In addition the following components are introduced in order to address specific challenges in IT

implementation for example handling of time consuming calculations or access to protected resources

- Task

- Ontology service

- Authentication and authorization

Components implementation

- All components are implemented as REST web services There could be multiple

implementations of same type of components as well as (subset of) services could be hosted

by the same provider or by multiple providers on separate locations

[Map]

Figure 1 Distributed OpenTox resources

Components identification

All components are identified via unique web address assigned according to the URL templates (Table

1) The hostport part depends on particular location of the resource

Table 1 URI templates of OpenTox components

OpenTox object

Description URL Template (example) Complete API documentation

Compound Representations of chemical compounds

httphostportcompoundcompoundid

httpopentoxorgdevapisapi-11structure

Feature Properties and identifiers

httphostportfeaturefeatureid httpopentoxorgdevapisapi-11Feature

Dataset Encapsulates set of chemical compounds and their property values

httphostportdatasetdatasetid httpopentoxorgdevapisapi-11dataset

Model OpenTox model services

httphostportmodelmodeld httpopentoxorgdevapisapi-11Model

Algorithm OpenTox algorithm services

httphostportalgorithmalgorithmid httpopentoxorgdevapisapi-11Algorithm

Validation Report

A validation corresponds to the validation of a model on a test dataset

httphostportvalidationvalidationid httpopentoxorgdevapisapi-11Validation

Task Asynchronous jobs are handled via an intermediate Task resource A resource submitting an asynchronous job should return the URI of the task

httpopentoxorgdevapisapi-11AsyncTask

httpopentoxorgdevapisapi-11AsyncTask

Ontology Provides httphostportontology httpopentoxorgdevapisapi

service storage and SPARQL search functionality for objects defined in OpenTox services and relevant ontologies

-11Ontology20service

Authentication and authorisation

Granting access to protected resources for authorised users

httphostportopensso httphostportopensso-pol

httpopentoxorgdevapisapi-11AA

Actions on components

REST style restricts actions on resources to four HTTP verbs (GET PUT POST DELETE) The common

interpretation of HTTP actions in OpenTox framework is

Individual resources (eg a dataset or a model)

- URI template httphostportresourceresourceid eg httphostportmodelmodel_id

or httphostportdatasetdataset_id

- GET ndash retrieve representation of the resource

- PUT ndash update representation of the resource

- POST

o replace representation of the resource with a new one (eg replace the dataset with

new content)

o Initiate calculations based on this resource (eg submit dataset URI to an algorithm

resource and obtain a model URI as a result)

- DELETE ndash delete the resource

Collections of resources (eg list of all available models or list of available datasets)

- URI template httphostportresource eg httphostportmodel or

httphostportdataset

- GET ndash retrieve representation of multiple resources

o Eg retrieve all available algorithms

- PUT - NA

- POST ndash create new resource and return its URI

o eg create a new dataset by submitting new dataset content to the dataset service

- DELETE ndash NA

1) GET the algorithm URL to retrieve information about the algorithm and 2) POST to the algorithm URL

with dataset URL as parameter in order to create a model An example with command line cURL[10]

tool is show below

Components representation

All OpenTox components are defined by OWL (Web Ontology Language 2) ontology available at

httpopentoxorgapi11opentoxowl This ontology is the ultimate source used to describe

OpenTox components relationships between them and to generate objects RDF representations An

overview of components and their relationships is presented at Figure 2 RDF representation is

mandatory for all OpenTox components

Figure 2 Relationships between OpenTox resources modeled in OpenTox ontology The image is generated by Protege ontology editing software

The namespace of the current version of the OpenTox ontology is

xmlnsot=httpwwwopentoxorgapi11 All components are subclasses of otOpenToxResource

Description of every component its usage and examples follows

2 httpenwikipediaorgwikiWeb_Ontology_Language

Compound

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11structure

Representation

A subclass of otOpenToxResource

Example 1 Retrieve compound as smiles

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Example 2 Retrieve compound as smiles show HTTP headers

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2compound1 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Acceptchemicalx-daylight-smiles gt lt HTTP11 200 OK HTTP11 200 OK lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type chemicalx-daylight-smilescharset=UTF-8 Content-Type chemicalx-daylight-smilescharset=UTF-8 lt Transfer-Encoding chunked Transfer-Encoding chunked lt O=C Connection 0 to host appsideaconsultnet left intact Closing connection 0

Example 3 Retrieve compound as InChI

$ curl -H Acceptchemicalx-inchi httpappsideaconsultnet8080ambit2compound1

InChI=1SCH2Oc1-2h1H2

Example 4 Retrieve compound in MOL format

$ curl -H Acceptchemicalx-mdl-molfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0

Example 5 Retrieve compound in SDF format

curl -H Acceptchemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$

Example 6 Retrieve compound in CML format

$ curl -H Acceptchemicalx-cml httpappsideaconsultnet8080ambit2compound1 ltxml version=10 encoding=ISO-8859-1gtltlist dictRef=cdkmoleculeSet xmlns=httpwwwxml-cmlorgschemagt ltmolecule id=m1 title=CH2O xmlns=httpwwwxml-cmlorgschemagt ltatomArraygt ltatom id=a1 elementType=O x3=-06004 y3=00 z3=10E-4 formalCharge=0 isotopeNumber=16gt ltatom id=a2 elementType=C x3=06072 y3=00 z3=-40E-4 formalCharge=0 isotopeNumber=12gt ltatom id=a3 elementType=H x3=11472 y3=09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatom id=a4 elementType=H x3=11472 y3=-09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatomArraygt ltbondArraygt ltbond id=b1 atomRefs2=a1 a2 order=Dgt

ltbond id=b2 atomRefs2=a2 a3 order=Sgt ltbond id=b3 atomRefs2=a2 a4 order=Sgt ltbondArraygt ltscalar dictRef=cdkmolecularProperty title=cdkRemark dataType=xsdstringgt ltmoleculegt ltlistgt

Feature

A Feature is a resource representing any kind of a property or identifier assigned to a Compound The

feature types are determined via their links to ontologies (Feature ontologies Decsriptor ontologies

Endpoints ontologies)

Representation

Represented by otFeature a subclass of otOpentoxResource The following properties are supported

- Name defined by dctitle (Dublin Core namespace 3)

ltdctitle rdfdatatype=ampxsdstringgtXLogPltdctitlegt

- Units defined by otunits annotation property (OpenTox namespace)

- Creator defined by dccreator annotation property (Dublin Core namespace)

- The origin of the Feature is defined by othasSource object property (OpenTox namespace)

element and can be otAlgorithm otModel or otDataset

- Relations to other resources which represent the same entity could be established via

owlsameAs property This approach can be used for example to link the otFeature resource to

a resource form another ontology as in the example

At Figure 3 a Proteacutegeacute screenshot of clases defined in OpenTox ontology is shown with properties of

otFeature class displayed at the right side

Note there are subclasses of otFeature (namely otNumericFeature otStringFeature

otNominalFeature) which are used to denote if a feature holds numeric nominal or string values

3 httppurlorgdcelements11

Figure 3 otFeature representation Proteacutegeacute screenshot

Example 7 Retrieve httpappsideaconsultnet8080ambit2feature22114 in RDFXML format

$ curl -H Acceptapplicationrdf+xml

httpappsideaconsultnet8080ambit2feature22114

ltrdfRDF

xmlnsot=httpwwwopentoxorgapi11

xmlnsbx=httppurlorgnetnknoufnsbibtex

xmlnsotee=httpwwwopentoxorgechaEndpointsowl

xmlnsdc=httppurlorgdcelements11

xmlns=httpappsideaconsultnet8080ambit2

xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns

xmlnsowl=httpwwww3org200207owl

xmlnsxsd=httpwwww3org2001XMLSchema

xmlnsota=httpwwwopentoxorgalgorithmTypesowl

xmlnsrdfs=httpwwww3org200001rdf-schema

xmlbase=httpappsideaconsultnet8080ambit2gt

ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt

ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt

ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt

ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt

ltowlClassgt

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 2: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Design principles

Resource oriented

Every object (resource) is named and addressable (eg HTTP URL )

Example httpperfsonarservicenetMeasurementArchiveinterfaceinterface_identifier

RESTfull API design starts by identifying most important objects and groups of objects

supported by the software system and proceeds by defining URL patterns Common patterns are

Returns list of objects in some format httpmyservicenetmyobject

Returns representation(s) of an object identified by myobjectid httpmyservicenetmyobjectmyobjectid

Patterns may be nested eg httpmyservicenetmyobjectmyobjectiddetailsdetailsid

Transport protocol

HTTP is the most popular choice of transport protocol but there are examples of systems using other protocols as well

Operations

Resources (nouns) support limited number of operations (verbs) HTTP operations are the

common choice when the transport protocol is HTTP

RESTful operations

GET (retrieve the object under specified URL) PUT (update the content of an object at the specified URL) POST (create a new object and return the URL of the newly created resource) DELETE (delete the object)

All operations except POST should be safe (no side effects) and idempotent (same effect if

executed multiple times)

Non-RESTful operations

Everything else eg POST XML message to httpmyservicenetdoSmthHere

Deciding on the operation to be done on the basis of interpreting POSTed message content (the

way a typical SOAP service works) is NOT recommended This is referred to as overloaded

POST and considered violation of RESTful principles

Resource representation

Every resource is defined by an URI If GET operation on a resource URI returns some content

it is regarded as dereferencable (effectively it is an URL) A resource may return content in

different formats (by specifying MediaType in the Accept header of GET operation) The

content is regarded as resource representation There could be multiple representations of the

same resource (eg texthtml or textxml)

RESTfull API design includes specification of allowed media types for each resourceoperation

pair

Hypermedia as the Engine of Application State (HATEOAS)

All resources should be reachable via a single (or minimum) number of entry points into a

RESTful applications Thus a representation of a resource should return hypermedia links to

related resources

For example datasetid resource should return links to compoundid and propertyid used to represent the dataset content

REST APIs must be hypertext driven

Error codes

HTTP Status codes are used to indicate an operation success or failure

RESTfull API design includes specification of status codes for each resourceoperation pair

Constraints

Client-server - Clients are separated from servers by a uniform interface

Cacheable - Clients are able to cache responses

Stateless design

No client context should be stored on the server between requests Each request from any client

contains all of the information necessary to service the request and any state is held in the

client

Cookies are considered bad practice

Layered

A client cannot ordinarily tell whether it is connected directly to the end server or to an

intermediary along the way Intermediary servers may improve system scalability by enabling

load balancing and by providing shared caches They may also enforce security policies

Uniform interface

The uniform interface between clients and servers (HTTP GETPUTPOSTDELETE verbs only)

simplifies and decouples the architecture which enables each part to evolve independently

Design goals

Scalability of component interactions Generality of interfaces Independent deployment of components Intermediary components to reduce latency enforce security and encapsulate legacy systems

RESTful design principles are advocated as being successful for underlying the existing WWW

architecture REST application are becoming increasingly popular the trend with major service

vendors are to offer REST API along with an existing SOAP API Some report REST API usage

is increasing and SOAP API usage decreasing

RDF

(description of the resources) 1

httpstackoverflowcomquestions1740341what-is-the-difference-between-rdf-and-owl

Resources are described in terms of properties and

property values using RDF statements

- Statements are represented as triples consisting of a

1 httpenwikipediaorgwikiResource_Description_Framework

subject predicate and object [S P O]

Components

OpenTox considers the following set of entities as essential building blocks of a predictive toxicology

framework

- Chemical compound structure

- Chemical compound properties and identifiers

- Dataset of chemical compounds and various properties (measured or calculated)

- Algorithms

o Data processing algorithms

Algorithms generating certain values based on chemical structure (eg

descriptor calculation)

Data preprocessing (eg Principal component analysis feature selection)

Structure processing (eg structure optimization)

Algorithms relating set of structures to another set of structures (eg similarity

search or metabolite generation)

o Machine learning algorithms

Supervised (eg Regression Classification)

Unsupervised (eg Clustering )

o Prediction algorithms defined by experts (eg series of structural alerts defined by

human experts not derived by learning algorithms)

- Models

o Models are generated by applying machine learning algorithms to specific dataset

given specific parameters

o In case of expert defined rules models are generated by the corresponding algorithms

without requirement for a training dataset

- Validation

o Validation provides procedures independent of model building facilities (eg

crossvalidation) and generates relevant statistics

- Reports

o Various types of reports might be generated using building blocks listed (eg validation

report can be generated using validation object a model and a dataset)

In addition the following components are introduced in order to address specific challenges in IT

implementation for example handling of time consuming calculations or access to protected resources

- Task

- Ontology service

- Authentication and authorization

Components implementation

- All components are implemented as REST web services There could be multiple

implementations of same type of components as well as (subset of) services could be hosted

by the same provider or by multiple providers on separate locations

[Map]

Figure 1 Distributed OpenTox resources

Components identification

All components are identified via unique web address assigned according to the URL templates (Table

1) The hostport part depends on particular location of the resource

Table 1 URI templates of OpenTox components

OpenTox object

Description URL Template (example) Complete API documentation

Compound Representations of chemical compounds

httphostportcompoundcompoundid

httpopentoxorgdevapisapi-11structure

Feature Properties and identifiers

httphostportfeaturefeatureid httpopentoxorgdevapisapi-11Feature

Dataset Encapsulates set of chemical compounds and their property values

httphostportdatasetdatasetid httpopentoxorgdevapisapi-11dataset

Model OpenTox model services

httphostportmodelmodeld httpopentoxorgdevapisapi-11Model

Algorithm OpenTox algorithm services

httphostportalgorithmalgorithmid httpopentoxorgdevapisapi-11Algorithm

Validation Report

A validation corresponds to the validation of a model on a test dataset

httphostportvalidationvalidationid httpopentoxorgdevapisapi-11Validation

Task Asynchronous jobs are handled via an intermediate Task resource A resource submitting an asynchronous job should return the URI of the task

httpopentoxorgdevapisapi-11AsyncTask

httpopentoxorgdevapisapi-11AsyncTask

Ontology Provides httphostportontology httpopentoxorgdevapisapi

service storage and SPARQL search functionality for objects defined in OpenTox services and relevant ontologies

-11Ontology20service

Authentication and authorisation

Granting access to protected resources for authorised users

httphostportopensso httphostportopensso-pol

httpopentoxorgdevapisapi-11AA

Actions on components

REST style restricts actions on resources to four HTTP verbs (GET PUT POST DELETE) The common

interpretation of HTTP actions in OpenTox framework is

Individual resources (eg a dataset or a model)

- URI template httphostportresourceresourceid eg httphostportmodelmodel_id

or httphostportdatasetdataset_id

- GET ndash retrieve representation of the resource

- PUT ndash update representation of the resource

- POST

o replace representation of the resource with a new one (eg replace the dataset with

new content)

o Initiate calculations based on this resource (eg submit dataset URI to an algorithm

resource and obtain a model URI as a result)

- DELETE ndash delete the resource

Collections of resources (eg list of all available models or list of available datasets)

- URI template httphostportresource eg httphostportmodel or

httphostportdataset

- GET ndash retrieve representation of multiple resources

o Eg retrieve all available algorithms

- PUT - NA

- POST ndash create new resource and return its URI

o eg create a new dataset by submitting new dataset content to the dataset service

- DELETE ndash NA

1) GET the algorithm URL to retrieve information about the algorithm and 2) POST to the algorithm URL

with dataset URL as parameter in order to create a model An example with command line cURL[10]

tool is show below

Components representation

All OpenTox components are defined by OWL (Web Ontology Language 2) ontology available at

httpopentoxorgapi11opentoxowl This ontology is the ultimate source used to describe

OpenTox components relationships between them and to generate objects RDF representations An

overview of components and their relationships is presented at Figure 2 RDF representation is

mandatory for all OpenTox components

Figure 2 Relationships between OpenTox resources modeled in OpenTox ontology The image is generated by Protege ontology editing software

The namespace of the current version of the OpenTox ontology is

xmlnsot=httpwwwopentoxorgapi11 All components are subclasses of otOpenToxResource

Description of every component its usage and examples follows

2 httpenwikipediaorgwikiWeb_Ontology_Language

Compound

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11structure

Representation

A subclass of otOpenToxResource

Example 1 Retrieve compound as smiles

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Example 2 Retrieve compound as smiles show HTTP headers

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2compound1 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Acceptchemicalx-daylight-smiles gt lt HTTP11 200 OK HTTP11 200 OK lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type chemicalx-daylight-smilescharset=UTF-8 Content-Type chemicalx-daylight-smilescharset=UTF-8 lt Transfer-Encoding chunked Transfer-Encoding chunked lt O=C Connection 0 to host appsideaconsultnet left intact Closing connection 0

Example 3 Retrieve compound as InChI

$ curl -H Acceptchemicalx-inchi httpappsideaconsultnet8080ambit2compound1

InChI=1SCH2Oc1-2h1H2

Example 4 Retrieve compound in MOL format

$ curl -H Acceptchemicalx-mdl-molfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0

Example 5 Retrieve compound in SDF format

curl -H Acceptchemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$

Example 6 Retrieve compound in CML format

$ curl -H Acceptchemicalx-cml httpappsideaconsultnet8080ambit2compound1 ltxml version=10 encoding=ISO-8859-1gtltlist dictRef=cdkmoleculeSet xmlns=httpwwwxml-cmlorgschemagt ltmolecule id=m1 title=CH2O xmlns=httpwwwxml-cmlorgschemagt ltatomArraygt ltatom id=a1 elementType=O x3=-06004 y3=00 z3=10E-4 formalCharge=0 isotopeNumber=16gt ltatom id=a2 elementType=C x3=06072 y3=00 z3=-40E-4 formalCharge=0 isotopeNumber=12gt ltatom id=a3 elementType=H x3=11472 y3=09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatom id=a4 elementType=H x3=11472 y3=-09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatomArraygt ltbondArraygt ltbond id=b1 atomRefs2=a1 a2 order=Dgt

ltbond id=b2 atomRefs2=a2 a3 order=Sgt ltbond id=b3 atomRefs2=a2 a4 order=Sgt ltbondArraygt ltscalar dictRef=cdkmolecularProperty title=cdkRemark dataType=xsdstringgt ltmoleculegt ltlistgt

Feature

A Feature is a resource representing any kind of a property or identifier assigned to a Compound The

feature types are determined via their links to ontologies (Feature ontologies Decsriptor ontologies

Endpoints ontologies)

Representation

Represented by otFeature a subclass of otOpentoxResource The following properties are supported

- Name defined by dctitle (Dublin Core namespace 3)

ltdctitle rdfdatatype=ampxsdstringgtXLogPltdctitlegt

- Units defined by otunits annotation property (OpenTox namespace)

- Creator defined by dccreator annotation property (Dublin Core namespace)

- The origin of the Feature is defined by othasSource object property (OpenTox namespace)

element and can be otAlgorithm otModel or otDataset

- Relations to other resources which represent the same entity could be established via

owlsameAs property This approach can be used for example to link the otFeature resource to

a resource form another ontology as in the example

At Figure 3 a Proteacutegeacute screenshot of clases defined in OpenTox ontology is shown with properties of

otFeature class displayed at the right side

Note there are subclasses of otFeature (namely otNumericFeature otStringFeature

otNominalFeature) which are used to denote if a feature holds numeric nominal or string values

3 httppurlorgdcelements11

Figure 3 otFeature representation Proteacutegeacute screenshot

Example 7 Retrieve httpappsideaconsultnet8080ambit2feature22114 in RDFXML format

$ curl -H Acceptapplicationrdf+xml

httpappsideaconsultnet8080ambit2feature22114

ltrdfRDF

xmlnsot=httpwwwopentoxorgapi11

xmlnsbx=httppurlorgnetnknoufnsbibtex

xmlnsotee=httpwwwopentoxorgechaEndpointsowl

xmlnsdc=httppurlorgdcelements11

xmlns=httpappsideaconsultnet8080ambit2

xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns

xmlnsowl=httpwwww3org200207owl

xmlnsxsd=httpwwww3org2001XMLSchema

xmlnsota=httpwwwopentoxorgalgorithmTypesowl

xmlnsrdfs=httpwwww3org200001rdf-schema

xmlbase=httpappsideaconsultnet8080ambit2gt

ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt

ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt

ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt

ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt

ltowlClassgt

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 3: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

different formats (by specifying MediaType in the Accept header of GET operation) The

content is regarded as resource representation There could be multiple representations of the

same resource (eg texthtml or textxml)

RESTfull API design includes specification of allowed media types for each resourceoperation

pair

Hypermedia as the Engine of Application State (HATEOAS)

All resources should be reachable via a single (or minimum) number of entry points into a

RESTful applications Thus a representation of a resource should return hypermedia links to

related resources

For example datasetid resource should return links to compoundid and propertyid used to represent the dataset content

REST APIs must be hypertext driven

Error codes

HTTP Status codes are used to indicate an operation success or failure

RESTfull API design includes specification of status codes for each resourceoperation pair

Constraints

Client-server - Clients are separated from servers by a uniform interface

Cacheable - Clients are able to cache responses

Stateless design

No client context should be stored on the server between requests Each request from any client

contains all of the information necessary to service the request and any state is held in the

client

Cookies are considered bad practice

Layered

A client cannot ordinarily tell whether it is connected directly to the end server or to an

intermediary along the way Intermediary servers may improve system scalability by enabling

load balancing and by providing shared caches They may also enforce security policies

Uniform interface

The uniform interface between clients and servers (HTTP GETPUTPOSTDELETE verbs only)

simplifies and decouples the architecture which enables each part to evolve independently

Design goals

Scalability of component interactions Generality of interfaces Independent deployment of components Intermediary components to reduce latency enforce security and encapsulate legacy systems

RESTful design principles are advocated as being successful for underlying the existing WWW

architecture REST application are becoming increasingly popular the trend with major service

vendors are to offer REST API along with an existing SOAP API Some report REST API usage

is increasing and SOAP API usage decreasing

RDF

(description of the resources) 1

httpstackoverflowcomquestions1740341what-is-the-difference-between-rdf-and-owl

Resources are described in terms of properties and

property values using RDF statements

- Statements are represented as triples consisting of a

1 httpenwikipediaorgwikiResource_Description_Framework

subject predicate and object [S P O]

Components

OpenTox considers the following set of entities as essential building blocks of a predictive toxicology

framework

- Chemical compound structure

- Chemical compound properties and identifiers

- Dataset of chemical compounds and various properties (measured or calculated)

- Algorithms

o Data processing algorithms

Algorithms generating certain values based on chemical structure (eg

descriptor calculation)

Data preprocessing (eg Principal component analysis feature selection)

Structure processing (eg structure optimization)

Algorithms relating set of structures to another set of structures (eg similarity

search or metabolite generation)

o Machine learning algorithms

Supervised (eg Regression Classification)

Unsupervised (eg Clustering )

o Prediction algorithms defined by experts (eg series of structural alerts defined by

human experts not derived by learning algorithms)

- Models

o Models are generated by applying machine learning algorithms to specific dataset

given specific parameters

o In case of expert defined rules models are generated by the corresponding algorithms

without requirement for a training dataset

- Validation

o Validation provides procedures independent of model building facilities (eg

crossvalidation) and generates relevant statistics

- Reports

o Various types of reports might be generated using building blocks listed (eg validation

report can be generated using validation object a model and a dataset)

In addition the following components are introduced in order to address specific challenges in IT

implementation for example handling of time consuming calculations or access to protected resources

- Task

- Ontology service

- Authentication and authorization

Components implementation

- All components are implemented as REST web services There could be multiple

implementations of same type of components as well as (subset of) services could be hosted

by the same provider or by multiple providers on separate locations

[Map]

Figure 1 Distributed OpenTox resources

Components identification

All components are identified via unique web address assigned according to the URL templates (Table

1) The hostport part depends on particular location of the resource

Table 1 URI templates of OpenTox components

OpenTox object

Description URL Template (example) Complete API documentation

Compound Representations of chemical compounds

httphostportcompoundcompoundid

httpopentoxorgdevapisapi-11structure

Feature Properties and identifiers

httphostportfeaturefeatureid httpopentoxorgdevapisapi-11Feature

Dataset Encapsulates set of chemical compounds and their property values

httphostportdatasetdatasetid httpopentoxorgdevapisapi-11dataset

Model OpenTox model services

httphostportmodelmodeld httpopentoxorgdevapisapi-11Model

Algorithm OpenTox algorithm services

httphostportalgorithmalgorithmid httpopentoxorgdevapisapi-11Algorithm

Validation Report

A validation corresponds to the validation of a model on a test dataset

httphostportvalidationvalidationid httpopentoxorgdevapisapi-11Validation

Task Asynchronous jobs are handled via an intermediate Task resource A resource submitting an asynchronous job should return the URI of the task

httpopentoxorgdevapisapi-11AsyncTask

httpopentoxorgdevapisapi-11AsyncTask

Ontology Provides httphostportontology httpopentoxorgdevapisapi

service storage and SPARQL search functionality for objects defined in OpenTox services and relevant ontologies

-11Ontology20service

Authentication and authorisation

Granting access to protected resources for authorised users

httphostportopensso httphostportopensso-pol

httpopentoxorgdevapisapi-11AA

Actions on components

REST style restricts actions on resources to four HTTP verbs (GET PUT POST DELETE) The common

interpretation of HTTP actions in OpenTox framework is

Individual resources (eg a dataset or a model)

- URI template httphostportresourceresourceid eg httphostportmodelmodel_id

or httphostportdatasetdataset_id

- GET ndash retrieve representation of the resource

- PUT ndash update representation of the resource

- POST

o replace representation of the resource with a new one (eg replace the dataset with

new content)

o Initiate calculations based on this resource (eg submit dataset URI to an algorithm

resource and obtain a model URI as a result)

- DELETE ndash delete the resource

Collections of resources (eg list of all available models or list of available datasets)

- URI template httphostportresource eg httphostportmodel or

httphostportdataset

- GET ndash retrieve representation of multiple resources

o Eg retrieve all available algorithms

- PUT - NA

- POST ndash create new resource and return its URI

o eg create a new dataset by submitting new dataset content to the dataset service

- DELETE ndash NA

1) GET the algorithm URL to retrieve information about the algorithm and 2) POST to the algorithm URL

with dataset URL as parameter in order to create a model An example with command line cURL[10]

tool is show below

Components representation

All OpenTox components are defined by OWL (Web Ontology Language 2) ontology available at

httpopentoxorgapi11opentoxowl This ontology is the ultimate source used to describe

OpenTox components relationships between them and to generate objects RDF representations An

overview of components and their relationships is presented at Figure 2 RDF representation is

mandatory for all OpenTox components

Figure 2 Relationships between OpenTox resources modeled in OpenTox ontology The image is generated by Protege ontology editing software

The namespace of the current version of the OpenTox ontology is

xmlnsot=httpwwwopentoxorgapi11 All components are subclasses of otOpenToxResource

Description of every component its usage and examples follows

2 httpenwikipediaorgwikiWeb_Ontology_Language

Compound

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11structure

Representation

A subclass of otOpenToxResource

Example 1 Retrieve compound as smiles

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Example 2 Retrieve compound as smiles show HTTP headers

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2compound1 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Acceptchemicalx-daylight-smiles gt lt HTTP11 200 OK HTTP11 200 OK lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type chemicalx-daylight-smilescharset=UTF-8 Content-Type chemicalx-daylight-smilescharset=UTF-8 lt Transfer-Encoding chunked Transfer-Encoding chunked lt O=C Connection 0 to host appsideaconsultnet left intact Closing connection 0

Example 3 Retrieve compound as InChI

$ curl -H Acceptchemicalx-inchi httpappsideaconsultnet8080ambit2compound1

InChI=1SCH2Oc1-2h1H2

Example 4 Retrieve compound in MOL format

$ curl -H Acceptchemicalx-mdl-molfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0

Example 5 Retrieve compound in SDF format

curl -H Acceptchemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$

Example 6 Retrieve compound in CML format

$ curl -H Acceptchemicalx-cml httpappsideaconsultnet8080ambit2compound1 ltxml version=10 encoding=ISO-8859-1gtltlist dictRef=cdkmoleculeSet xmlns=httpwwwxml-cmlorgschemagt ltmolecule id=m1 title=CH2O xmlns=httpwwwxml-cmlorgschemagt ltatomArraygt ltatom id=a1 elementType=O x3=-06004 y3=00 z3=10E-4 formalCharge=0 isotopeNumber=16gt ltatom id=a2 elementType=C x3=06072 y3=00 z3=-40E-4 formalCharge=0 isotopeNumber=12gt ltatom id=a3 elementType=H x3=11472 y3=09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatom id=a4 elementType=H x3=11472 y3=-09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatomArraygt ltbondArraygt ltbond id=b1 atomRefs2=a1 a2 order=Dgt

ltbond id=b2 atomRefs2=a2 a3 order=Sgt ltbond id=b3 atomRefs2=a2 a4 order=Sgt ltbondArraygt ltscalar dictRef=cdkmolecularProperty title=cdkRemark dataType=xsdstringgt ltmoleculegt ltlistgt

Feature

A Feature is a resource representing any kind of a property or identifier assigned to a Compound The

feature types are determined via their links to ontologies (Feature ontologies Decsriptor ontologies

Endpoints ontologies)

Representation

Represented by otFeature a subclass of otOpentoxResource The following properties are supported

- Name defined by dctitle (Dublin Core namespace 3)

ltdctitle rdfdatatype=ampxsdstringgtXLogPltdctitlegt

- Units defined by otunits annotation property (OpenTox namespace)

- Creator defined by dccreator annotation property (Dublin Core namespace)

- The origin of the Feature is defined by othasSource object property (OpenTox namespace)

element and can be otAlgorithm otModel or otDataset

- Relations to other resources which represent the same entity could be established via

owlsameAs property This approach can be used for example to link the otFeature resource to

a resource form another ontology as in the example

At Figure 3 a Proteacutegeacute screenshot of clases defined in OpenTox ontology is shown with properties of

otFeature class displayed at the right side

Note there are subclasses of otFeature (namely otNumericFeature otStringFeature

otNominalFeature) which are used to denote if a feature holds numeric nominal or string values

3 httppurlorgdcelements11

Figure 3 otFeature representation Proteacutegeacute screenshot

Example 7 Retrieve httpappsideaconsultnet8080ambit2feature22114 in RDFXML format

$ curl -H Acceptapplicationrdf+xml

httpappsideaconsultnet8080ambit2feature22114

ltrdfRDF

xmlnsot=httpwwwopentoxorgapi11

xmlnsbx=httppurlorgnetnknoufnsbibtex

xmlnsotee=httpwwwopentoxorgechaEndpointsowl

xmlnsdc=httppurlorgdcelements11

xmlns=httpappsideaconsultnet8080ambit2

xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns

xmlnsowl=httpwwww3org200207owl

xmlnsxsd=httpwwww3org2001XMLSchema

xmlnsota=httpwwwopentoxorgalgorithmTypesowl

xmlnsrdfs=httpwwww3org200001rdf-schema

xmlbase=httpappsideaconsultnet8080ambit2gt

ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt

ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt

ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt

ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt

ltowlClassgt

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 4: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Constraints

Client-server - Clients are separated from servers by a uniform interface

Cacheable - Clients are able to cache responses

Stateless design

No client context should be stored on the server between requests Each request from any client

contains all of the information necessary to service the request and any state is held in the

client

Cookies are considered bad practice

Layered

A client cannot ordinarily tell whether it is connected directly to the end server or to an

intermediary along the way Intermediary servers may improve system scalability by enabling

load balancing and by providing shared caches They may also enforce security policies

Uniform interface

The uniform interface between clients and servers (HTTP GETPUTPOSTDELETE verbs only)

simplifies and decouples the architecture which enables each part to evolve independently

Design goals

Scalability of component interactions Generality of interfaces Independent deployment of components Intermediary components to reduce latency enforce security and encapsulate legacy systems

RESTful design principles are advocated as being successful for underlying the existing WWW

architecture REST application are becoming increasingly popular the trend with major service

vendors are to offer REST API along with an existing SOAP API Some report REST API usage

is increasing and SOAP API usage decreasing

RDF

(description of the resources) 1

httpstackoverflowcomquestions1740341what-is-the-difference-between-rdf-and-owl

Resources are described in terms of properties and

property values using RDF statements

- Statements are represented as triples consisting of a

1 httpenwikipediaorgwikiResource_Description_Framework

subject predicate and object [S P O]

Components

OpenTox considers the following set of entities as essential building blocks of a predictive toxicology

framework

- Chemical compound structure

- Chemical compound properties and identifiers

- Dataset of chemical compounds and various properties (measured or calculated)

- Algorithms

o Data processing algorithms

Algorithms generating certain values based on chemical structure (eg

descriptor calculation)

Data preprocessing (eg Principal component analysis feature selection)

Structure processing (eg structure optimization)

Algorithms relating set of structures to another set of structures (eg similarity

search or metabolite generation)

o Machine learning algorithms

Supervised (eg Regression Classification)

Unsupervised (eg Clustering )

o Prediction algorithms defined by experts (eg series of structural alerts defined by

human experts not derived by learning algorithms)

- Models

o Models are generated by applying machine learning algorithms to specific dataset

given specific parameters

o In case of expert defined rules models are generated by the corresponding algorithms

without requirement for a training dataset

- Validation

o Validation provides procedures independent of model building facilities (eg

crossvalidation) and generates relevant statistics

- Reports

o Various types of reports might be generated using building blocks listed (eg validation

report can be generated using validation object a model and a dataset)

In addition the following components are introduced in order to address specific challenges in IT

implementation for example handling of time consuming calculations or access to protected resources

- Task

- Ontology service

- Authentication and authorization

Components implementation

- All components are implemented as REST web services There could be multiple

implementations of same type of components as well as (subset of) services could be hosted

by the same provider or by multiple providers on separate locations

[Map]

Figure 1 Distributed OpenTox resources

Components identification

All components are identified via unique web address assigned according to the URL templates (Table

1) The hostport part depends on particular location of the resource

Table 1 URI templates of OpenTox components

OpenTox object

Description URL Template (example) Complete API documentation

Compound Representations of chemical compounds

httphostportcompoundcompoundid

httpopentoxorgdevapisapi-11structure

Feature Properties and identifiers

httphostportfeaturefeatureid httpopentoxorgdevapisapi-11Feature

Dataset Encapsulates set of chemical compounds and their property values

httphostportdatasetdatasetid httpopentoxorgdevapisapi-11dataset

Model OpenTox model services

httphostportmodelmodeld httpopentoxorgdevapisapi-11Model

Algorithm OpenTox algorithm services

httphostportalgorithmalgorithmid httpopentoxorgdevapisapi-11Algorithm

Validation Report

A validation corresponds to the validation of a model on a test dataset

httphostportvalidationvalidationid httpopentoxorgdevapisapi-11Validation

Task Asynchronous jobs are handled via an intermediate Task resource A resource submitting an asynchronous job should return the URI of the task

httpopentoxorgdevapisapi-11AsyncTask

httpopentoxorgdevapisapi-11AsyncTask

Ontology Provides httphostportontology httpopentoxorgdevapisapi

service storage and SPARQL search functionality for objects defined in OpenTox services and relevant ontologies

-11Ontology20service

Authentication and authorisation

Granting access to protected resources for authorised users

httphostportopensso httphostportopensso-pol

httpopentoxorgdevapisapi-11AA

Actions on components

REST style restricts actions on resources to four HTTP verbs (GET PUT POST DELETE) The common

interpretation of HTTP actions in OpenTox framework is

Individual resources (eg a dataset or a model)

- URI template httphostportresourceresourceid eg httphostportmodelmodel_id

or httphostportdatasetdataset_id

- GET ndash retrieve representation of the resource

- PUT ndash update representation of the resource

- POST

o replace representation of the resource with a new one (eg replace the dataset with

new content)

o Initiate calculations based on this resource (eg submit dataset URI to an algorithm

resource and obtain a model URI as a result)

- DELETE ndash delete the resource

Collections of resources (eg list of all available models or list of available datasets)

- URI template httphostportresource eg httphostportmodel or

httphostportdataset

- GET ndash retrieve representation of multiple resources

o Eg retrieve all available algorithms

- PUT - NA

- POST ndash create new resource and return its URI

o eg create a new dataset by submitting new dataset content to the dataset service

- DELETE ndash NA

1) GET the algorithm URL to retrieve information about the algorithm and 2) POST to the algorithm URL

with dataset URL as parameter in order to create a model An example with command line cURL[10]

tool is show below

Components representation

All OpenTox components are defined by OWL (Web Ontology Language 2) ontology available at

httpopentoxorgapi11opentoxowl This ontology is the ultimate source used to describe

OpenTox components relationships between them and to generate objects RDF representations An

overview of components and their relationships is presented at Figure 2 RDF representation is

mandatory for all OpenTox components

Figure 2 Relationships between OpenTox resources modeled in OpenTox ontology The image is generated by Protege ontology editing software

The namespace of the current version of the OpenTox ontology is

xmlnsot=httpwwwopentoxorgapi11 All components are subclasses of otOpenToxResource

Description of every component its usage and examples follows

2 httpenwikipediaorgwikiWeb_Ontology_Language

Compound

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11structure

Representation

A subclass of otOpenToxResource

Example 1 Retrieve compound as smiles

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Example 2 Retrieve compound as smiles show HTTP headers

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2compound1 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Acceptchemicalx-daylight-smiles gt lt HTTP11 200 OK HTTP11 200 OK lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type chemicalx-daylight-smilescharset=UTF-8 Content-Type chemicalx-daylight-smilescharset=UTF-8 lt Transfer-Encoding chunked Transfer-Encoding chunked lt O=C Connection 0 to host appsideaconsultnet left intact Closing connection 0

Example 3 Retrieve compound as InChI

$ curl -H Acceptchemicalx-inchi httpappsideaconsultnet8080ambit2compound1

InChI=1SCH2Oc1-2h1H2

Example 4 Retrieve compound in MOL format

$ curl -H Acceptchemicalx-mdl-molfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0

Example 5 Retrieve compound in SDF format

curl -H Acceptchemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$

Example 6 Retrieve compound in CML format

$ curl -H Acceptchemicalx-cml httpappsideaconsultnet8080ambit2compound1 ltxml version=10 encoding=ISO-8859-1gtltlist dictRef=cdkmoleculeSet xmlns=httpwwwxml-cmlorgschemagt ltmolecule id=m1 title=CH2O xmlns=httpwwwxml-cmlorgschemagt ltatomArraygt ltatom id=a1 elementType=O x3=-06004 y3=00 z3=10E-4 formalCharge=0 isotopeNumber=16gt ltatom id=a2 elementType=C x3=06072 y3=00 z3=-40E-4 formalCharge=0 isotopeNumber=12gt ltatom id=a3 elementType=H x3=11472 y3=09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatom id=a4 elementType=H x3=11472 y3=-09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatomArraygt ltbondArraygt ltbond id=b1 atomRefs2=a1 a2 order=Dgt

ltbond id=b2 atomRefs2=a2 a3 order=Sgt ltbond id=b3 atomRefs2=a2 a4 order=Sgt ltbondArraygt ltscalar dictRef=cdkmolecularProperty title=cdkRemark dataType=xsdstringgt ltmoleculegt ltlistgt

Feature

A Feature is a resource representing any kind of a property or identifier assigned to a Compound The

feature types are determined via their links to ontologies (Feature ontologies Decsriptor ontologies

Endpoints ontologies)

Representation

Represented by otFeature a subclass of otOpentoxResource The following properties are supported

- Name defined by dctitle (Dublin Core namespace 3)

ltdctitle rdfdatatype=ampxsdstringgtXLogPltdctitlegt

- Units defined by otunits annotation property (OpenTox namespace)

- Creator defined by dccreator annotation property (Dublin Core namespace)

- The origin of the Feature is defined by othasSource object property (OpenTox namespace)

element and can be otAlgorithm otModel or otDataset

- Relations to other resources which represent the same entity could be established via

owlsameAs property This approach can be used for example to link the otFeature resource to

a resource form another ontology as in the example

At Figure 3 a Proteacutegeacute screenshot of clases defined in OpenTox ontology is shown with properties of

otFeature class displayed at the right side

Note there are subclasses of otFeature (namely otNumericFeature otStringFeature

otNominalFeature) which are used to denote if a feature holds numeric nominal or string values

3 httppurlorgdcelements11

Figure 3 otFeature representation Proteacutegeacute screenshot

Example 7 Retrieve httpappsideaconsultnet8080ambit2feature22114 in RDFXML format

$ curl -H Acceptapplicationrdf+xml

httpappsideaconsultnet8080ambit2feature22114

ltrdfRDF

xmlnsot=httpwwwopentoxorgapi11

xmlnsbx=httppurlorgnetnknoufnsbibtex

xmlnsotee=httpwwwopentoxorgechaEndpointsowl

xmlnsdc=httppurlorgdcelements11

xmlns=httpappsideaconsultnet8080ambit2

xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns

xmlnsowl=httpwwww3org200207owl

xmlnsxsd=httpwwww3org2001XMLSchema

xmlnsota=httpwwwopentoxorgalgorithmTypesowl

xmlnsrdfs=httpwwww3org200001rdf-schema

xmlbase=httpappsideaconsultnet8080ambit2gt

ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt

ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt

ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt

ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt

ltowlClassgt

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 5: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

subject predicate and object [S P O]

Components

OpenTox considers the following set of entities as essential building blocks of a predictive toxicology

framework

- Chemical compound structure

- Chemical compound properties and identifiers

- Dataset of chemical compounds and various properties (measured or calculated)

- Algorithms

o Data processing algorithms

Algorithms generating certain values based on chemical structure (eg

descriptor calculation)

Data preprocessing (eg Principal component analysis feature selection)

Structure processing (eg structure optimization)

Algorithms relating set of structures to another set of structures (eg similarity

search or metabolite generation)

o Machine learning algorithms

Supervised (eg Regression Classification)

Unsupervised (eg Clustering )

o Prediction algorithms defined by experts (eg series of structural alerts defined by

human experts not derived by learning algorithms)

- Models

o Models are generated by applying machine learning algorithms to specific dataset

given specific parameters

o In case of expert defined rules models are generated by the corresponding algorithms

without requirement for a training dataset

- Validation

o Validation provides procedures independent of model building facilities (eg

crossvalidation) and generates relevant statistics

- Reports

o Various types of reports might be generated using building blocks listed (eg validation

report can be generated using validation object a model and a dataset)

In addition the following components are introduced in order to address specific challenges in IT

implementation for example handling of time consuming calculations or access to protected resources

- Task

- Ontology service

- Authentication and authorization

Components implementation

- All components are implemented as REST web services There could be multiple

implementations of same type of components as well as (subset of) services could be hosted

by the same provider or by multiple providers on separate locations

[Map]

Figure 1 Distributed OpenTox resources

Components identification

All components are identified via unique web address assigned according to the URL templates (Table

1) The hostport part depends on particular location of the resource

Table 1 URI templates of OpenTox components

OpenTox object

Description URL Template (example) Complete API documentation

Compound Representations of chemical compounds

httphostportcompoundcompoundid

httpopentoxorgdevapisapi-11structure

Feature Properties and identifiers

httphostportfeaturefeatureid httpopentoxorgdevapisapi-11Feature

Dataset Encapsulates set of chemical compounds and their property values

httphostportdatasetdatasetid httpopentoxorgdevapisapi-11dataset

Model OpenTox model services

httphostportmodelmodeld httpopentoxorgdevapisapi-11Model

Algorithm OpenTox algorithm services

httphostportalgorithmalgorithmid httpopentoxorgdevapisapi-11Algorithm

Validation Report

A validation corresponds to the validation of a model on a test dataset

httphostportvalidationvalidationid httpopentoxorgdevapisapi-11Validation

Task Asynchronous jobs are handled via an intermediate Task resource A resource submitting an asynchronous job should return the URI of the task

httpopentoxorgdevapisapi-11AsyncTask

httpopentoxorgdevapisapi-11AsyncTask

Ontology Provides httphostportontology httpopentoxorgdevapisapi

service storage and SPARQL search functionality for objects defined in OpenTox services and relevant ontologies

-11Ontology20service

Authentication and authorisation

Granting access to protected resources for authorised users

httphostportopensso httphostportopensso-pol

httpopentoxorgdevapisapi-11AA

Actions on components

REST style restricts actions on resources to four HTTP verbs (GET PUT POST DELETE) The common

interpretation of HTTP actions in OpenTox framework is

Individual resources (eg a dataset or a model)

- URI template httphostportresourceresourceid eg httphostportmodelmodel_id

or httphostportdatasetdataset_id

- GET ndash retrieve representation of the resource

- PUT ndash update representation of the resource

- POST

o replace representation of the resource with a new one (eg replace the dataset with

new content)

o Initiate calculations based on this resource (eg submit dataset URI to an algorithm

resource and obtain a model URI as a result)

- DELETE ndash delete the resource

Collections of resources (eg list of all available models or list of available datasets)

- URI template httphostportresource eg httphostportmodel or

httphostportdataset

- GET ndash retrieve representation of multiple resources

o Eg retrieve all available algorithms

- PUT - NA

- POST ndash create new resource and return its URI

o eg create a new dataset by submitting new dataset content to the dataset service

- DELETE ndash NA

1) GET the algorithm URL to retrieve information about the algorithm and 2) POST to the algorithm URL

with dataset URL as parameter in order to create a model An example with command line cURL[10]

tool is show below

Components representation

All OpenTox components are defined by OWL (Web Ontology Language 2) ontology available at

httpopentoxorgapi11opentoxowl This ontology is the ultimate source used to describe

OpenTox components relationships between them and to generate objects RDF representations An

overview of components and their relationships is presented at Figure 2 RDF representation is

mandatory for all OpenTox components

Figure 2 Relationships between OpenTox resources modeled in OpenTox ontology The image is generated by Protege ontology editing software

The namespace of the current version of the OpenTox ontology is

xmlnsot=httpwwwopentoxorgapi11 All components are subclasses of otOpenToxResource

Description of every component its usage and examples follows

2 httpenwikipediaorgwikiWeb_Ontology_Language

Compound

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11structure

Representation

A subclass of otOpenToxResource

Example 1 Retrieve compound as smiles

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Example 2 Retrieve compound as smiles show HTTP headers

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2compound1 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Acceptchemicalx-daylight-smiles gt lt HTTP11 200 OK HTTP11 200 OK lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type chemicalx-daylight-smilescharset=UTF-8 Content-Type chemicalx-daylight-smilescharset=UTF-8 lt Transfer-Encoding chunked Transfer-Encoding chunked lt O=C Connection 0 to host appsideaconsultnet left intact Closing connection 0

Example 3 Retrieve compound as InChI

$ curl -H Acceptchemicalx-inchi httpappsideaconsultnet8080ambit2compound1

InChI=1SCH2Oc1-2h1H2

Example 4 Retrieve compound in MOL format

$ curl -H Acceptchemicalx-mdl-molfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0

Example 5 Retrieve compound in SDF format

curl -H Acceptchemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$

Example 6 Retrieve compound in CML format

$ curl -H Acceptchemicalx-cml httpappsideaconsultnet8080ambit2compound1 ltxml version=10 encoding=ISO-8859-1gtltlist dictRef=cdkmoleculeSet xmlns=httpwwwxml-cmlorgschemagt ltmolecule id=m1 title=CH2O xmlns=httpwwwxml-cmlorgschemagt ltatomArraygt ltatom id=a1 elementType=O x3=-06004 y3=00 z3=10E-4 formalCharge=0 isotopeNumber=16gt ltatom id=a2 elementType=C x3=06072 y3=00 z3=-40E-4 formalCharge=0 isotopeNumber=12gt ltatom id=a3 elementType=H x3=11472 y3=09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatom id=a4 elementType=H x3=11472 y3=-09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatomArraygt ltbondArraygt ltbond id=b1 atomRefs2=a1 a2 order=Dgt

ltbond id=b2 atomRefs2=a2 a3 order=Sgt ltbond id=b3 atomRefs2=a2 a4 order=Sgt ltbondArraygt ltscalar dictRef=cdkmolecularProperty title=cdkRemark dataType=xsdstringgt ltmoleculegt ltlistgt

Feature

A Feature is a resource representing any kind of a property or identifier assigned to a Compound The

feature types are determined via their links to ontologies (Feature ontologies Decsriptor ontologies

Endpoints ontologies)

Representation

Represented by otFeature a subclass of otOpentoxResource The following properties are supported

- Name defined by dctitle (Dublin Core namespace 3)

ltdctitle rdfdatatype=ampxsdstringgtXLogPltdctitlegt

- Units defined by otunits annotation property (OpenTox namespace)

- Creator defined by dccreator annotation property (Dublin Core namespace)

- The origin of the Feature is defined by othasSource object property (OpenTox namespace)

element and can be otAlgorithm otModel or otDataset

- Relations to other resources which represent the same entity could be established via

owlsameAs property This approach can be used for example to link the otFeature resource to

a resource form another ontology as in the example

At Figure 3 a Proteacutegeacute screenshot of clases defined in OpenTox ontology is shown with properties of

otFeature class displayed at the right side

Note there are subclasses of otFeature (namely otNumericFeature otStringFeature

otNominalFeature) which are used to denote if a feature holds numeric nominal or string values

3 httppurlorgdcelements11

Figure 3 otFeature representation Proteacutegeacute screenshot

Example 7 Retrieve httpappsideaconsultnet8080ambit2feature22114 in RDFXML format

$ curl -H Acceptapplicationrdf+xml

httpappsideaconsultnet8080ambit2feature22114

ltrdfRDF

xmlnsot=httpwwwopentoxorgapi11

xmlnsbx=httppurlorgnetnknoufnsbibtex

xmlnsotee=httpwwwopentoxorgechaEndpointsowl

xmlnsdc=httppurlorgdcelements11

xmlns=httpappsideaconsultnet8080ambit2

xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns

xmlnsowl=httpwwww3org200207owl

xmlnsxsd=httpwwww3org2001XMLSchema

xmlnsota=httpwwwopentoxorgalgorithmTypesowl

xmlnsrdfs=httpwwww3org200001rdf-schema

xmlbase=httpappsideaconsultnet8080ambit2gt

ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt

ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt

ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt

ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt

ltowlClassgt

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 6: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Components implementation

- All components are implemented as REST web services There could be multiple

implementations of same type of components as well as (subset of) services could be hosted

by the same provider or by multiple providers on separate locations

[Map]

Figure 1 Distributed OpenTox resources

Components identification

All components are identified via unique web address assigned according to the URL templates (Table

1) The hostport part depends on particular location of the resource

Table 1 URI templates of OpenTox components

OpenTox object

Description URL Template (example) Complete API documentation

Compound Representations of chemical compounds

httphostportcompoundcompoundid

httpopentoxorgdevapisapi-11structure

Feature Properties and identifiers

httphostportfeaturefeatureid httpopentoxorgdevapisapi-11Feature

Dataset Encapsulates set of chemical compounds and their property values

httphostportdatasetdatasetid httpopentoxorgdevapisapi-11dataset

Model OpenTox model services

httphostportmodelmodeld httpopentoxorgdevapisapi-11Model

Algorithm OpenTox algorithm services

httphostportalgorithmalgorithmid httpopentoxorgdevapisapi-11Algorithm

Validation Report

A validation corresponds to the validation of a model on a test dataset

httphostportvalidationvalidationid httpopentoxorgdevapisapi-11Validation

Task Asynchronous jobs are handled via an intermediate Task resource A resource submitting an asynchronous job should return the URI of the task

httpopentoxorgdevapisapi-11AsyncTask

httpopentoxorgdevapisapi-11AsyncTask

Ontology Provides httphostportontology httpopentoxorgdevapisapi

service storage and SPARQL search functionality for objects defined in OpenTox services and relevant ontologies

-11Ontology20service

Authentication and authorisation

Granting access to protected resources for authorised users

httphostportopensso httphostportopensso-pol

httpopentoxorgdevapisapi-11AA

Actions on components

REST style restricts actions on resources to four HTTP verbs (GET PUT POST DELETE) The common

interpretation of HTTP actions in OpenTox framework is

Individual resources (eg a dataset or a model)

- URI template httphostportresourceresourceid eg httphostportmodelmodel_id

or httphostportdatasetdataset_id

- GET ndash retrieve representation of the resource

- PUT ndash update representation of the resource

- POST

o replace representation of the resource with a new one (eg replace the dataset with

new content)

o Initiate calculations based on this resource (eg submit dataset URI to an algorithm

resource and obtain a model URI as a result)

- DELETE ndash delete the resource

Collections of resources (eg list of all available models or list of available datasets)

- URI template httphostportresource eg httphostportmodel or

httphostportdataset

- GET ndash retrieve representation of multiple resources

o Eg retrieve all available algorithms

- PUT - NA

- POST ndash create new resource and return its URI

o eg create a new dataset by submitting new dataset content to the dataset service

- DELETE ndash NA

1) GET the algorithm URL to retrieve information about the algorithm and 2) POST to the algorithm URL

with dataset URL as parameter in order to create a model An example with command line cURL[10]

tool is show below

Components representation

All OpenTox components are defined by OWL (Web Ontology Language 2) ontology available at

httpopentoxorgapi11opentoxowl This ontology is the ultimate source used to describe

OpenTox components relationships between them and to generate objects RDF representations An

overview of components and their relationships is presented at Figure 2 RDF representation is

mandatory for all OpenTox components

Figure 2 Relationships between OpenTox resources modeled in OpenTox ontology The image is generated by Protege ontology editing software

The namespace of the current version of the OpenTox ontology is

xmlnsot=httpwwwopentoxorgapi11 All components are subclasses of otOpenToxResource

Description of every component its usage and examples follows

2 httpenwikipediaorgwikiWeb_Ontology_Language

Compound

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11structure

Representation

A subclass of otOpenToxResource

Example 1 Retrieve compound as smiles

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Example 2 Retrieve compound as smiles show HTTP headers

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2compound1 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Acceptchemicalx-daylight-smiles gt lt HTTP11 200 OK HTTP11 200 OK lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type chemicalx-daylight-smilescharset=UTF-8 Content-Type chemicalx-daylight-smilescharset=UTF-8 lt Transfer-Encoding chunked Transfer-Encoding chunked lt O=C Connection 0 to host appsideaconsultnet left intact Closing connection 0

Example 3 Retrieve compound as InChI

$ curl -H Acceptchemicalx-inchi httpappsideaconsultnet8080ambit2compound1

InChI=1SCH2Oc1-2h1H2

Example 4 Retrieve compound in MOL format

$ curl -H Acceptchemicalx-mdl-molfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0

Example 5 Retrieve compound in SDF format

curl -H Acceptchemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$

Example 6 Retrieve compound in CML format

$ curl -H Acceptchemicalx-cml httpappsideaconsultnet8080ambit2compound1 ltxml version=10 encoding=ISO-8859-1gtltlist dictRef=cdkmoleculeSet xmlns=httpwwwxml-cmlorgschemagt ltmolecule id=m1 title=CH2O xmlns=httpwwwxml-cmlorgschemagt ltatomArraygt ltatom id=a1 elementType=O x3=-06004 y3=00 z3=10E-4 formalCharge=0 isotopeNumber=16gt ltatom id=a2 elementType=C x3=06072 y3=00 z3=-40E-4 formalCharge=0 isotopeNumber=12gt ltatom id=a3 elementType=H x3=11472 y3=09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatom id=a4 elementType=H x3=11472 y3=-09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatomArraygt ltbondArraygt ltbond id=b1 atomRefs2=a1 a2 order=Dgt

ltbond id=b2 atomRefs2=a2 a3 order=Sgt ltbond id=b3 atomRefs2=a2 a4 order=Sgt ltbondArraygt ltscalar dictRef=cdkmolecularProperty title=cdkRemark dataType=xsdstringgt ltmoleculegt ltlistgt

Feature

A Feature is a resource representing any kind of a property or identifier assigned to a Compound The

feature types are determined via their links to ontologies (Feature ontologies Decsriptor ontologies

Endpoints ontologies)

Representation

Represented by otFeature a subclass of otOpentoxResource The following properties are supported

- Name defined by dctitle (Dublin Core namespace 3)

ltdctitle rdfdatatype=ampxsdstringgtXLogPltdctitlegt

- Units defined by otunits annotation property (OpenTox namespace)

- Creator defined by dccreator annotation property (Dublin Core namespace)

- The origin of the Feature is defined by othasSource object property (OpenTox namespace)

element and can be otAlgorithm otModel or otDataset

- Relations to other resources which represent the same entity could be established via

owlsameAs property This approach can be used for example to link the otFeature resource to

a resource form another ontology as in the example

At Figure 3 a Proteacutegeacute screenshot of clases defined in OpenTox ontology is shown with properties of

otFeature class displayed at the right side

Note there are subclasses of otFeature (namely otNumericFeature otStringFeature

otNominalFeature) which are used to denote if a feature holds numeric nominal or string values

3 httppurlorgdcelements11

Figure 3 otFeature representation Proteacutegeacute screenshot

Example 7 Retrieve httpappsideaconsultnet8080ambit2feature22114 in RDFXML format

$ curl -H Acceptapplicationrdf+xml

httpappsideaconsultnet8080ambit2feature22114

ltrdfRDF

xmlnsot=httpwwwopentoxorgapi11

xmlnsbx=httppurlorgnetnknoufnsbibtex

xmlnsotee=httpwwwopentoxorgechaEndpointsowl

xmlnsdc=httppurlorgdcelements11

xmlns=httpappsideaconsultnet8080ambit2

xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns

xmlnsowl=httpwwww3org200207owl

xmlnsxsd=httpwwww3org2001XMLSchema

xmlnsota=httpwwwopentoxorgalgorithmTypesowl

xmlnsrdfs=httpwwww3org200001rdf-schema

xmlbase=httpappsideaconsultnet8080ambit2gt

ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt

ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt

ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt

ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt

ltowlClassgt

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 7: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

service storage and SPARQL search functionality for objects defined in OpenTox services and relevant ontologies

-11Ontology20service

Authentication and authorisation

Granting access to protected resources for authorised users

httphostportopensso httphostportopensso-pol

httpopentoxorgdevapisapi-11AA

Actions on components

REST style restricts actions on resources to four HTTP verbs (GET PUT POST DELETE) The common

interpretation of HTTP actions in OpenTox framework is

Individual resources (eg a dataset or a model)

- URI template httphostportresourceresourceid eg httphostportmodelmodel_id

or httphostportdatasetdataset_id

- GET ndash retrieve representation of the resource

- PUT ndash update representation of the resource

- POST

o replace representation of the resource with a new one (eg replace the dataset with

new content)

o Initiate calculations based on this resource (eg submit dataset URI to an algorithm

resource and obtain a model URI as a result)

- DELETE ndash delete the resource

Collections of resources (eg list of all available models or list of available datasets)

- URI template httphostportresource eg httphostportmodel or

httphostportdataset

- GET ndash retrieve representation of multiple resources

o Eg retrieve all available algorithms

- PUT - NA

- POST ndash create new resource and return its URI

o eg create a new dataset by submitting new dataset content to the dataset service

- DELETE ndash NA

1) GET the algorithm URL to retrieve information about the algorithm and 2) POST to the algorithm URL

with dataset URL as parameter in order to create a model An example with command line cURL[10]

tool is show below

Components representation

All OpenTox components are defined by OWL (Web Ontology Language 2) ontology available at

httpopentoxorgapi11opentoxowl This ontology is the ultimate source used to describe

OpenTox components relationships between them and to generate objects RDF representations An

overview of components and their relationships is presented at Figure 2 RDF representation is

mandatory for all OpenTox components

Figure 2 Relationships between OpenTox resources modeled in OpenTox ontology The image is generated by Protege ontology editing software

The namespace of the current version of the OpenTox ontology is

xmlnsot=httpwwwopentoxorgapi11 All components are subclasses of otOpenToxResource

Description of every component its usage and examples follows

2 httpenwikipediaorgwikiWeb_Ontology_Language

Compound

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11structure

Representation

A subclass of otOpenToxResource

Example 1 Retrieve compound as smiles

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Example 2 Retrieve compound as smiles show HTTP headers

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2compound1 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Acceptchemicalx-daylight-smiles gt lt HTTP11 200 OK HTTP11 200 OK lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type chemicalx-daylight-smilescharset=UTF-8 Content-Type chemicalx-daylight-smilescharset=UTF-8 lt Transfer-Encoding chunked Transfer-Encoding chunked lt O=C Connection 0 to host appsideaconsultnet left intact Closing connection 0

Example 3 Retrieve compound as InChI

$ curl -H Acceptchemicalx-inchi httpappsideaconsultnet8080ambit2compound1

InChI=1SCH2Oc1-2h1H2

Example 4 Retrieve compound in MOL format

$ curl -H Acceptchemicalx-mdl-molfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0

Example 5 Retrieve compound in SDF format

curl -H Acceptchemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$

Example 6 Retrieve compound in CML format

$ curl -H Acceptchemicalx-cml httpappsideaconsultnet8080ambit2compound1 ltxml version=10 encoding=ISO-8859-1gtltlist dictRef=cdkmoleculeSet xmlns=httpwwwxml-cmlorgschemagt ltmolecule id=m1 title=CH2O xmlns=httpwwwxml-cmlorgschemagt ltatomArraygt ltatom id=a1 elementType=O x3=-06004 y3=00 z3=10E-4 formalCharge=0 isotopeNumber=16gt ltatom id=a2 elementType=C x3=06072 y3=00 z3=-40E-4 formalCharge=0 isotopeNumber=12gt ltatom id=a3 elementType=H x3=11472 y3=09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatom id=a4 elementType=H x3=11472 y3=-09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatomArraygt ltbondArraygt ltbond id=b1 atomRefs2=a1 a2 order=Dgt

ltbond id=b2 atomRefs2=a2 a3 order=Sgt ltbond id=b3 atomRefs2=a2 a4 order=Sgt ltbondArraygt ltscalar dictRef=cdkmolecularProperty title=cdkRemark dataType=xsdstringgt ltmoleculegt ltlistgt

Feature

A Feature is a resource representing any kind of a property or identifier assigned to a Compound The

feature types are determined via their links to ontologies (Feature ontologies Decsriptor ontologies

Endpoints ontologies)

Representation

Represented by otFeature a subclass of otOpentoxResource The following properties are supported

- Name defined by dctitle (Dublin Core namespace 3)

ltdctitle rdfdatatype=ampxsdstringgtXLogPltdctitlegt

- Units defined by otunits annotation property (OpenTox namespace)

- Creator defined by dccreator annotation property (Dublin Core namespace)

- The origin of the Feature is defined by othasSource object property (OpenTox namespace)

element and can be otAlgorithm otModel or otDataset

- Relations to other resources which represent the same entity could be established via

owlsameAs property This approach can be used for example to link the otFeature resource to

a resource form another ontology as in the example

At Figure 3 a Proteacutegeacute screenshot of clases defined in OpenTox ontology is shown with properties of

otFeature class displayed at the right side

Note there are subclasses of otFeature (namely otNumericFeature otStringFeature

otNominalFeature) which are used to denote if a feature holds numeric nominal or string values

3 httppurlorgdcelements11

Figure 3 otFeature representation Proteacutegeacute screenshot

Example 7 Retrieve httpappsideaconsultnet8080ambit2feature22114 in RDFXML format

$ curl -H Acceptapplicationrdf+xml

httpappsideaconsultnet8080ambit2feature22114

ltrdfRDF

xmlnsot=httpwwwopentoxorgapi11

xmlnsbx=httppurlorgnetnknoufnsbibtex

xmlnsotee=httpwwwopentoxorgechaEndpointsowl

xmlnsdc=httppurlorgdcelements11

xmlns=httpappsideaconsultnet8080ambit2

xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns

xmlnsowl=httpwwww3org200207owl

xmlnsxsd=httpwwww3org2001XMLSchema

xmlnsota=httpwwwopentoxorgalgorithmTypesowl

xmlnsrdfs=httpwwww3org200001rdf-schema

xmlbase=httpappsideaconsultnet8080ambit2gt

ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt

ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt

ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt

ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt

ltowlClassgt

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 8: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

1) GET the algorithm URL to retrieve information about the algorithm and 2) POST to the algorithm URL

with dataset URL as parameter in order to create a model An example with command line cURL[10]

tool is show below

Components representation

All OpenTox components are defined by OWL (Web Ontology Language 2) ontology available at

httpopentoxorgapi11opentoxowl This ontology is the ultimate source used to describe

OpenTox components relationships between them and to generate objects RDF representations An

overview of components and their relationships is presented at Figure 2 RDF representation is

mandatory for all OpenTox components

Figure 2 Relationships between OpenTox resources modeled in OpenTox ontology The image is generated by Protege ontology editing software

The namespace of the current version of the OpenTox ontology is

xmlnsot=httpwwwopentoxorgapi11 All components are subclasses of otOpenToxResource

Description of every component its usage and examples follows

2 httpenwikipediaorgwikiWeb_Ontology_Language

Compound

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11structure

Representation

A subclass of otOpenToxResource

Example 1 Retrieve compound as smiles

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Example 2 Retrieve compound as smiles show HTTP headers

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2compound1 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Acceptchemicalx-daylight-smiles gt lt HTTP11 200 OK HTTP11 200 OK lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type chemicalx-daylight-smilescharset=UTF-8 Content-Type chemicalx-daylight-smilescharset=UTF-8 lt Transfer-Encoding chunked Transfer-Encoding chunked lt O=C Connection 0 to host appsideaconsultnet left intact Closing connection 0

Example 3 Retrieve compound as InChI

$ curl -H Acceptchemicalx-inchi httpappsideaconsultnet8080ambit2compound1

InChI=1SCH2Oc1-2h1H2

Example 4 Retrieve compound in MOL format

$ curl -H Acceptchemicalx-mdl-molfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0

Example 5 Retrieve compound in SDF format

curl -H Acceptchemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$

Example 6 Retrieve compound in CML format

$ curl -H Acceptchemicalx-cml httpappsideaconsultnet8080ambit2compound1 ltxml version=10 encoding=ISO-8859-1gtltlist dictRef=cdkmoleculeSet xmlns=httpwwwxml-cmlorgschemagt ltmolecule id=m1 title=CH2O xmlns=httpwwwxml-cmlorgschemagt ltatomArraygt ltatom id=a1 elementType=O x3=-06004 y3=00 z3=10E-4 formalCharge=0 isotopeNumber=16gt ltatom id=a2 elementType=C x3=06072 y3=00 z3=-40E-4 formalCharge=0 isotopeNumber=12gt ltatom id=a3 elementType=H x3=11472 y3=09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatom id=a4 elementType=H x3=11472 y3=-09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatomArraygt ltbondArraygt ltbond id=b1 atomRefs2=a1 a2 order=Dgt

ltbond id=b2 atomRefs2=a2 a3 order=Sgt ltbond id=b3 atomRefs2=a2 a4 order=Sgt ltbondArraygt ltscalar dictRef=cdkmolecularProperty title=cdkRemark dataType=xsdstringgt ltmoleculegt ltlistgt

Feature

A Feature is a resource representing any kind of a property or identifier assigned to a Compound The

feature types are determined via their links to ontologies (Feature ontologies Decsriptor ontologies

Endpoints ontologies)

Representation

Represented by otFeature a subclass of otOpentoxResource The following properties are supported

- Name defined by dctitle (Dublin Core namespace 3)

ltdctitle rdfdatatype=ampxsdstringgtXLogPltdctitlegt

- Units defined by otunits annotation property (OpenTox namespace)

- Creator defined by dccreator annotation property (Dublin Core namespace)

- The origin of the Feature is defined by othasSource object property (OpenTox namespace)

element and can be otAlgorithm otModel or otDataset

- Relations to other resources which represent the same entity could be established via

owlsameAs property This approach can be used for example to link the otFeature resource to

a resource form another ontology as in the example

At Figure 3 a Proteacutegeacute screenshot of clases defined in OpenTox ontology is shown with properties of

otFeature class displayed at the right side

Note there are subclasses of otFeature (namely otNumericFeature otStringFeature

otNominalFeature) which are used to denote if a feature holds numeric nominal or string values

3 httppurlorgdcelements11

Figure 3 otFeature representation Proteacutegeacute screenshot

Example 7 Retrieve httpappsideaconsultnet8080ambit2feature22114 in RDFXML format

$ curl -H Acceptapplicationrdf+xml

httpappsideaconsultnet8080ambit2feature22114

ltrdfRDF

xmlnsot=httpwwwopentoxorgapi11

xmlnsbx=httppurlorgnetnknoufnsbibtex

xmlnsotee=httpwwwopentoxorgechaEndpointsowl

xmlnsdc=httppurlorgdcelements11

xmlns=httpappsideaconsultnet8080ambit2

xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns

xmlnsowl=httpwwww3org200207owl

xmlnsxsd=httpwwww3org2001XMLSchema

xmlnsota=httpwwwopentoxorgalgorithmTypesowl

xmlnsrdfs=httpwwww3org200001rdf-schema

xmlbase=httpappsideaconsultnet8080ambit2gt

ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt

ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt

ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt

ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt

ltowlClassgt

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 9: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Compound

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11structure

Representation

A subclass of otOpenToxResource

Example 1 Retrieve compound as smiles

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Example 2 Retrieve compound as smiles show HTTP headers

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2compound1 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Acceptchemicalx-daylight-smiles gt lt HTTP11 200 OK HTTP11 200 OK lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type chemicalx-daylight-smilescharset=UTF-8 Content-Type chemicalx-daylight-smilescharset=UTF-8 lt Transfer-Encoding chunked Transfer-Encoding chunked lt O=C Connection 0 to host appsideaconsultnet left intact Closing connection 0

Example 3 Retrieve compound as InChI

$ curl -H Acceptchemicalx-inchi httpappsideaconsultnet8080ambit2compound1

InChI=1SCH2Oc1-2h1H2

Example 4 Retrieve compound in MOL format

$ curl -H Acceptchemicalx-mdl-molfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0

Example 5 Retrieve compound in SDF format

curl -H Acceptchemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$

Example 6 Retrieve compound in CML format

$ curl -H Acceptchemicalx-cml httpappsideaconsultnet8080ambit2compound1 ltxml version=10 encoding=ISO-8859-1gtltlist dictRef=cdkmoleculeSet xmlns=httpwwwxml-cmlorgschemagt ltmolecule id=m1 title=CH2O xmlns=httpwwwxml-cmlorgschemagt ltatomArraygt ltatom id=a1 elementType=O x3=-06004 y3=00 z3=10E-4 formalCharge=0 isotopeNumber=16gt ltatom id=a2 elementType=C x3=06072 y3=00 z3=-40E-4 formalCharge=0 isotopeNumber=12gt ltatom id=a3 elementType=H x3=11472 y3=09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatom id=a4 elementType=H x3=11472 y3=-09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatomArraygt ltbondArraygt ltbond id=b1 atomRefs2=a1 a2 order=Dgt

ltbond id=b2 atomRefs2=a2 a3 order=Sgt ltbond id=b3 atomRefs2=a2 a4 order=Sgt ltbondArraygt ltscalar dictRef=cdkmolecularProperty title=cdkRemark dataType=xsdstringgt ltmoleculegt ltlistgt

Feature

A Feature is a resource representing any kind of a property or identifier assigned to a Compound The

feature types are determined via their links to ontologies (Feature ontologies Decsriptor ontologies

Endpoints ontologies)

Representation

Represented by otFeature a subclass of otOpentoxResource The following properties are supported

- Name defined by dctitle (Dublin Core namespace 3)

ltdctitle rdfdatatype=ampxsdstringgtXLogPltdctitlegt

- Units defined by otunits annotation property (OpenTox namespace)

- Creator defined by dccreator annotation property (Dublin Core namespace)

- The origin of the Feature is defined by othasSource object property (OpenTox namespace)

element and can be otAlgorithm otModel or otDataset

- Relations to other resources which represent the same entity could be established via

owlsameAs property This approach can be used for example to link the otFeature resource to

a resource form another ontology as in the example

At Figure 3 a Proteacutegeacute screenshot of clases defined in OpenTox ontology is shown with properties of

otFeature class displayed at the right side

Note there are subclasses of otFeature (namely otNumericFeature otStringFeature

otNominalFeature) which are used to denote if a feature holds numeric nominal or string values

3 httppurlorgdcelements11

Figure 3 otFeature representation Proteacutegeacute screenshot

Example 7 Retrieve httpappsideaconsultnet8080ambit2feature22114 in RDFXML format

$ curl -H Acceptapplicationrdf+xml

httpappsideaconsultnet8080ambit2feature22114

ltrdfRDF

xmlnsot=httpwwwopentoxorgapi11

xmlnsbx=httppurlorgnetnknoufnsbibtex

xmlnsotee=httpwwwopentoxorgechaEndpointsowl

xmlnsdc=httppurlorgdcelements11

xmlns=httpappsideaconsultnet8080ambit2

xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns

xmlnsowl=httpwwww3org200207owl

xmlnsxsd=httpwwww3org2001XMLSchema

xmlnsota=httpwwwopentoxorgalgorithmTypesowl

xmlnsrdfs=httpwwww3org200001rdf-schema

xmlbase=httpappsideaconsultnet8080ambit2gt

ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt

ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt

ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt

ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt

ltowlClassgt

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 10: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

InChI=1SCH2Oc1-2h1H2

Example 4 Retrieve compound in MOL format

$ curl -H Acceptchemicalx-mdl-molfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0

Example 5 Retrieve compound in SDF format

curl -H Acceptchemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2compound1 CH2O APtclcactv09040902283D 0 000000 000000 4 3 0 0 0 0 0 0 0 0999 V2000 -06004 00000 00001 O 0 0 0 0 0 0 0 0 0 0 0 0 06072 00000 -00004 C 0 0 0 0 0 0 0 0 0 0 0 0 11472 09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 11472 -09353 00016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$

Example 6 Retrieve compound in CML format

$ curl -H Acceptchemicalx-cml httpappsideaconsultnet8080ambit2compound1 ltxml version=10 encoding=ISO-8859-1gtltlist dictRef=cdkmoleculeSet xmlns=httpwwwxml-cmlorgschemagt ltmolecule id=m1 title=CH2O xmlns=httpwwwxml-cmlorgschemagt ltatomArraygt ltatom id=a1 elementType=O x3=-06004 y3=00 z3=10E-4 formalCharge=0 isotopeNumber=16gt ltatom id=a2 elementType=C x3=06072 y3=00 z3=-40E-4 formalCharge=0 isotopeNumber=12gt ltatom id=a3 elementType=H x3=11472 y3=09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatom id=a4 elementType=H x3=11472 y3=-09353 z3=00016 formalCharge=0 isotopeNumber=1gt ltatomArraygt ltbondArraygt ltbond id=b1 atomRefs2=a1 a2 order=Dgt

ltbond id=b2 atomRefs2=a2 a3 order=Sgt ltbond id=b3 atomRefs2=a2 a4 order=Sgt ltbondArraygt ltscalar dictRef=cdkmolecularProperty title=cdkRemark dataType=xsdstringgt ltmoleculegt ltlistgt

Feature

A Feature is a resource representing any kind of a property or identifier assigned to a Compound The

feature types are determined via their links to ontologies (Feature ontologies Decsriptor ontologies

Endpoints ontologies)

Representation

Represented by otFeature a subclass of otOpentoxResource The following properties are supported

- Name defined by dctitle (Dublin Core namespace 3)

ltdctitle rdfdatatype=ampxsdstringgtXLogPltdctitlegt

- Units defined by otunits annotation property (OpenTox namespace)

- Creator defined by dccreator annotation property (Dublin Core namespace)

- The origin of the Feature is defined by othasSource object property (OpenTox namespace)

element and can be otAlgorithm otModel or otDataset

- Relations to other resources which represent the same entity could be established via

owlsameAs property This approach can be used for example to link the otFeature resource to

a resource form another ontology as in the example

At Figure 3 a Proteacutegeacute screenshot of clases defined in OpenTox ontology is shown with properties of

otFeature class displayed at the right side

Note there are subclasses of otFeature (namely otNumericFeature otStringFeature

otNominalFeature) which are used to denote if a feature holds numeric nominal or string values

3 httppurlorgdcelements11

Figure 3 otFeature representation Proteacutegeacute screenshot

Example 7 Retrieve httpappsideaconsultnet8080ambit2feature22114 in RDFXML format

$ curl -H Acceptapplicationrdf+xml

httpappsideaconsultnet8080ambit2feature22114

ltrdfRDF

xmlnsot=httpwwwopentoxorgapi11

xmlnsbx=httppurlorgnetnknoufnsbibtex

xmlnsotee=httpwwwopentoxorgechaEndpointsowl

xmlnsdc=httppurlorgdcelements11

xmlns=httpappsideaconsultnet8080ambit2

xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns

xmlnsowl=httpwwww3org200207owl

xmlnsxsd=httpwwww3org2001XMLSchema

xmlnsota=httpwwwopentoxorgalgorithmTypesowl

xmlnsrdfs=httpwwww3org200001rdf-schema

xmlbase=httpappsideaconsultnet8080ambit2gt

ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt

ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt

ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt

ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt

ltowlClassgt

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 11: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

ltbond id=b2 atomRefs2=a2 a3 order=Sgt ltbond id=b3 atomRefs2=a2 a4 order=Sgt ltbondArraygt ltscalar dictRef=cdkmolecularProperty title=cdkRemark dataType=xsdstringgt ltmoleculegt ltlistgt

Feature

A Feature is a resource representing any kind of a property or identifier assigned to a Compound The

feature types are determined via their links to ontologies (Feature ontologies Decsriptor ontologies

Endpoints ontologies)

Representation

Represented by otFeature a subclass of otOpentoxResource The following properties are supported

- Name defined by dctitle (Dublin Core namespace 3)

ltdctitle rdfdatatype=ampxsdstringgtXLogPltdctitlegt

- Units defined by otunits annotation property (OpenTox namespace)

- Creator defined by dccreator annotation property (Dublin Core namespace)

- The origin of the Feature is defined by othasSource object property (OpenTox namespace)

element and can be otAlgorithm otModel or otDataset

- Relations to other resources which represent the same entity could be established via

owlsameAs property This approach can be used for example to link the otFeature resource to

a resource form another ontology as in the example

At Figure 3 a Proteacutegeacute screenshot of clases defined in OpenTox ontology is shown with properties of

otFeature class displayed at the right side

Note there are subclasses of otFeature (namely otNumericFeature otStringFeature

otNominalFeature) which are used to denote if a feature holds numeric nominal or string values

3 httppurlorgdcelements11

Figure 3 otFeature representation Proteacutegeacute screenshot

Example 7 Retrieve httpappsideaconsultnet8080ambit2feature22114 in RDFXML format

$ curl -H Acceptapplicationrdf+xml

httpappsideaconsultnet8080ambit2feature22114

ltrdfRDF

xmlnsot=httpwwwopentoxorgapi11

xmlnsbx=httppurlorgnetnknoufnsbibtex

xmlnsotee=httpwwwopentoxorgechaEndpointsowl

xmlnsdc=httppurlorgdcelements11

xmlns=httpappsideaconsultnet8080ambit2

xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns

xmlnsowl=httpwwww3org200207owl

xmlnsxsd=httpwwww3org2001XMLSchema

xmlnsota=httpwwwopentoxorgalgorithmTypesowl

xmlnsrdfs=httpwwww3org200001rdf-schema

xmlbase=httpappsideaconsultnet8080ambit2gt

ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt

ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt

ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt

ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt

ltowlClassgt

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 12: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Figure 3 otFeature representation Proteacutegeacute screenshot

Example 7 Retrieve httpappsideaconsultnet8080ambit2feature22114 in RDFXML format

$ curl -H Acceptapplicationrdf+xml

httpappsideaconsultnet8080ambit2feature22114

ltrdfRDF

xmlnsot=httpwwwopentoxorgapi11

xmlnsbx=httppurlorgnetnknoufnsbibtex

xmlnsotee=httpwwwopentoxorgechaEndpointsowl

xmlnsdc=httppurlorgdcelements11

xmlns=httpappsideaconsultnet8080ambit2

xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns

xmlnsowl=httpwwww3org200207owl

xmlnsxsd=httpwwww3org2001XMLSchema

xmlnsota=httpwwwopentoxorgalgorithmTypesowl

xmlnsrdfs=httpwwww3org200001rdf-schema

xmlbase=httpappsideaconsultnet8080ambit2gt

ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt

ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt

ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt

ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt

ltowlClassgt

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 13: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt

ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt

ltotNumericFeature rdfabout=feature22114gt

ltdccreatorgthttpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogPltdccreatorgt

ltothasSourcegt

ltotAlgorithm

rdfabout=algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDesc

riptorgt

ltothasSourcegt

ltowlsameAs

rdfresource=httpwwwopentoxorgechaEndpointsowlOctanol-

water_partition_coefficient_Kowgt

ltotunitsgtltotunitsgt

ltdctitlegtXLogPltdctitlegt

ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt

ltotNumericFeaturegt

ltrdfRDFgt

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

httpappsideaconsultnet8080ambit2feature22114

The algorithm used to generate values for this feature is identified by the URI

httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXL

ogPDescriptor Note the URI identifies OpenTox Algorithm resource and the algorithm URI itself can not

only be read4 as will be shown later in this text and also can be used to initiate calculations of XLogP

descriptor

The link to ECHA endpoints ontology (otee httpwwwopentoxorgechaEndpointsowl namespace) is

also provided specifying that this feature represents the physicochemical property ldquoOctanol water

partitioning coefficientrdquo The ECHA endpoints ontology is derived from ECHA classification of endpoints

published in REACH guidance documents and consists of hierarchical arrangement of physicochemical

properties and various toxicological endpoints The hierarchy doesnrsquot represent the complexity of

toxicological assays but can be used as a first approximation to assign meaning to the data entries As

the RDF representation doesnrsquot restrict the usage of this particular ontology more specific description

of toxicological assays can be used as well

The BlueObelisk ontology (httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP) links to the description of XLogP algorithm providing details of the algorithm itself

eg publication reference

RDF supports multiple serialization formats Example 8 shows the same information as in Example 7 but

in N3 format

Example 8 Retrieve httpappsideaconsultnet8080ambit2feature22114 in N3 notation

curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature22114

4 Try the URL in a web browser

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 14: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

prefix ot lthttpwwwopentoxorgapi11gt

prefix dc lthttppurlorgdcelements11gt

prefix lthttpappsideaconsultnet8080ambit2gt

prefix rdfs lthttpwwww3org200001rdf-schemagt

prefix owl lthttpwwww3org200207owlgt

prefix xsd lthttpwwww3org2001XMLSchemagt

prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt

otAlgorithm

a owlClass

othasSource

a owlObjectProperty

otunits

a owlDatatypeProperty

af22114

a otFeature otNumericFeature

dccreator httpwwwblueobeliskorgontologieschemoinformatics-

algorithmsxlogP

dctitle XLogP

othasSource

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

otunits

= oteeOctanol-water_partition_coefficient_Kow

otFeature

a owlClass

otNumericFeature

a owlClass

rdfssubClassOf otFeature

lthttpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptor

smolecularXLogPDescriptorgt

a otAlgorithm

Example 9 displays RDFXML of another otFeature resource again representing XLogP descriptor but

generated by different implementation In this case its name is ldquoTUM_CDK_XLogPrdquo and the algorithm

resource used to generate resides at Technical University of Munich (TUM) premises

(httpopentoxinformatiktu-muenchende8080OpenTox-

devalgorithmCDKPhysChemXLogPDescriptor ) This algorithm URL could also be used to initiate

descriptor calculations

Example 9 Retrieve httpappsideaconsultnet8080ambit2feature26184 in N3 notation

$ curl -H Accepttextn3 httpappsideaconsultnet8080ambit2feature26184 prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix af lthttpappsideaconsultnet8080ambit2featuregt

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 15: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

othasSource a owlObjectProperty otunits a owlDatatypeProperty otFeature a owlClass otNumericFeature a owlClass rdfssubClassOf otFeature af26184 a otFeature otNumericFeature dccreator httpambituni-plovdivbg8080ambit2 dctitle TUM_CDK_XLogP othasSource lthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChemXLogPDescriptorgt otunits = otTUM_CDK_XLogP

As an illustration of an otFeature imported from a file and not calculated Example 10 shows a feature

representing EINECS number imported from the ECHA preregistration list (denoted by the link to

OpenTox ontology entry httpwwwopentoxorgapi11EC )

Example 10 Retrieve httpappsideaconsultnet8080ambit2feature3 in RDFXML notation

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2feature3 ltrdfRDF xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltotFeature rdfabout=feature3gt ltdccreatorgthttpappsechaeuropaeupreregisteredprsDownloadaspxltdccreatorgt ltothasSourcegtECHAltothasSourcegt ltowlsameAs rdfresource=httpwwwopentoxorgapi11EINECSgt ltotunitsgtltotunitsgt

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 16: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

ltdctitlegtECltdctitlegt ltotFeaturegt ltrdfRDFgt

And finally all features available at a feature resource can be listed in either of RDF formats or just as a

list of URIs via texturi-list mime type (Example 11)

Example 11 Retrieve URIs of first 10 features available at httpappsideaconsultnet8080ambit2feature

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2featurepage=0amppagesize=10 httpappsideaconsultnet8080ambit2feature1 httpappsideaconsultnet8080ambit2feature2 httpappsideaconsultnet8080ambit2feature3 httpappsideaconsultnet8080ambit2feature4 httpappsideaconsultnet8080ambit2feature5 httpappsideaconsultnet8080ambit2feature6 httpappsideaconsultnet8080ambit2feature7 httpappsideaconsultnet8080ambit2feature8 httpappsideaconsultnet8080ambit2feature9 httpappsideaconsultnet8080ambit2feature10

TODO write example (annotation)

Summary

OpenTox Feature resource provides a way to uniquely identify properties and identifiers assigned to a

compound via feature URIs These URIs are dereferencable (the content behind them can be inspected

either by web browser or by HTTP client tools) There are means to assign different levels of meaning

by linking to entries to ontologies (eg algorithms or toxicological endpoints ) as well as linking to the

algorithms which can be used to generated property values The same approach can be used to denote

assays provided that the assay is defined by an ontology

Documentation

Further documentation available at httpopentoxorgdevapisapi-11Feature

Dataset

Provides access to chemical compounds and their features (eg structural physical-chemical biological

toxicological properties)

Representation

The concept of a Dataset of chemical compounds is central to OpenTox web services functionality

Algorithm services accept dataset URI in order to build a model or to generate descriptor values Model

services accept dataset URI in order to apply a model and obtain predictions Predictions are again

returned as dataset URI which could be subsequently retrieved Search results (similarity or

substructure) are also available as datasets

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 17: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

The OpenTox Dataset can be thought as a file of chemical compounds along with their properties which

however doesnrsquot have a filename but unique web address and can be read and written remotely The

dataset representation in RDF format is defined in OpenTox ontology as otDataset class and can be

briefly summarized as follows

- The dataset consists of data entries (or data rows) - Each row is associated with exactly one chemical compound identified by its URL and available

via OpenTox Compound service API - One and the same compound URL can be associated with multiple dataset rows - Every column is associated with a Feature URL representation should be available via OpenTox

Feature API (described above) A feature is identified by its URL and has name and sourcealong with other properties Any OpenTox Dataset Algorithm or Model can serve as feature source If the source is an algorithm or model this allows to exactly identify how the values in the column were generated and run the same calculations for new chemical compounds

This simplified view is illustrated by Table 2

Table 2 Simplified representation of OpenTox Dataset

httpapps

ideaconsult

net8080a

mbit2featu

re21591

httpapps

ideaconsult

net8080a

mbit2featu

re21580

httpapps

ideaconsult

net8080a

mbit2featu

re21589

httpapps

ideaconsult

net8080a

mbit2featu

re21573

httpapps

ideaconsult

net8080a

mbit2featu

re21576

httpapps

ideaconsult

net8080a

mbit2featu

re21588

httpapps

ideaconsult

net8080a

mbit2featu

re21858

httpapps

ideaconsult

net8080a

mbit2featu

re22114

httpappsideac

onsultnet8080

ambit2compoun

d413conformer

409421 60-11-7

Solvent

Yellow 2

Butter

Yellow

CN(C1=CC=

C(C=C1)N=N

C2=CC=CC=

C2)C 3 331 2253 YES 3123

httpappsideac

onsultnet8080

ambit2compoun

d44497confor

mer409422 28322-02-3

4-AAF 4-

acetamidofl

uorene

O=C(Nc3c2c

1ccccc1Cc2c

cc3)C 1 NP 22328 YES 2085

httpappsideac

onsultnet8080

ambit2compoun

d4480conform

er409423 129-00-0

Benzo[def]p

henanthren

e

c(c(c(cc1)cc

c2)c2cc3)(c1

ccc4)c34 1 ND 20226 YES 4814

httpappsideac

onsultnet8080

ambit2compoun

d602conformer

409424 67-66-3

Formyl

trichloride

methane

trichloride ClC(Cl)Cl 3 262 11938 YES 2074

In practice the RDF representation looks slightly more complex because each cell in the table is

represented by a separate instance of FeatureValue class which links to the otFeature (column header)

and holds the value itself

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 18: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Besides RDF one can retrieve various information about the dataset by using texturi-list mime type and

following templates

Description URI Template

Retrieve entire dataset content If uri-list retrieve only compound URIs

httphostportdatasetid

Retrieve representation of features (columns) of the dataset

httphostportdatasetidfeature

Retrieves dataset metadata (name etc) httphostportdatasetidmetadata

Example 12 Retrieve dataset metadata in RDFXML

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9metadata ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsar=httpappsideaconsultnet8080ambit2reference xmlns=httpappsideaconsultnet8080ambit2 xmlnsam=httpappsideaconsultnet8080ambit2model xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsag=httpappsideaconsultnet8080ambit2algorithm xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httppurlorgnetnknoufnsbibtexEntrygt ltotDataset rdfabout=dataset9gt ltdcsourcegtISSCAN_v3a_1153_19Sept081222179139sdfltdcsourcegt ltdcpublishergtninaltdcpublishergt ltrdfsseeAlsogt ltbxEntry rdfabout=reference20117gt ltrdfsseeAlsogthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltrdfsseeAlsogt ltdctitlegtISSCAN_v3a_1153_19Sept081222179139sdfltdctitlegt ltbxEntrygt ltrdfsseeAlsogt ltdctitlegtISSCAN Istituto Superiore di Sanita CHEMICAL CARCINOGENS STRUCTURES AND EXPERIMENTAL DATAltdctitlegt ltotDatasetgt ltrdfRDFgt

Example 13 Retrieve list of features URI used in this dataset

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9feature

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 19: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

httpappsideaconsultnet8080ambit2feature21572 httpappsideaconsultnet8080ambit2feature21573 httpappsideaconsultnet8080ambit2feature21574 httpappsideaconsultnet8080ambit2feature21575 httpappsideaconsultnet8080ambit2feature21576 httpappsideaconsultnet8080ambit2feature21577 httpappsideaconsultnet8080ambit2feature21578 httpappsideaconsultnet8080ambit2feature21579 httpappsideaconsultnet8080ambit2feature21580 httpappsideaconsultnet8080ambit2feature21581 httpappsideaconsultnet8080ambit2feature21582 httpappsideaconsultnet8080ambit2feature21583 httpappsideaconsultnet8080ambit2feature21584 httpappsideaconsultnet8080ambit2feature21585 httpappsideaconsultnet8080ambit2feature21586 httpappsideaconsultnet8080ambit2feature21587 httpappsideaconsultnet8080ambit2feature21588 httpappsideaconsultnet8080ambit2feature21589 httpappsideaconsultnet8080ambit2feature21590 httpappsideaconsultnet8080ambit2feature21591 httpappsideaconsultnet8080ambit2feature21592

Or just the compound URIs (restricted to first 3) via texturi-list mime type

Example 14 Dataset representation in N3 format

$ curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2dataset9page=0amppagesize=3 httpappsideaconsultnet8080ambit2compound413conformer409421 httpappsideaconsultnet8080ambit2compound44497conformer409422 httpappsideaconsultnet8080ambit2compound4480conformer409423

RDF representation

OpenTox Dataset encapsulates compounds and their property (feature) values The RDF triples naturally

allow to model binary relationships via Subject-Predicate-Object construct (eg molecular_weight

has_value 200 ) In order to model higher order relationships (eg CompoundX hasProperty

molecular_weight with value 200 and more complex statements) two more classes have been

introduced in OpenTox resource ontology - namely otFeatureValue and otDataEntry

otFeatureValue class encapsulates the relationship Feature - hasValue - Value This is formally defined

via object property otfeature (links to the otFeature class) and data property otvalue (holds the value

itself) This class can be interpreted as a cell in a table where each cell contains not only the value but a

reference to the column header as well This results in a flexible representation not limited to tabular

values

otDataEntry class encapsulates the relationship Compound - has values for - specific Features This can

be thought as a row in a table where the object property otcompound specifies the otCompound

resource where otvalues object property specifies all the cells (otFeatureValue instances) available in

the data entry

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 20: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

A dataset consists of multiple otDataEntry-ies These classes can be represented as anonymous classes

in RDF notations or have unique URIs

Figure 4 otDataset representation Proteacutegeacute screenshot

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 21: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Figure 5 otDataEntry representation Proteacutegeacute screenshot

As an illustration the content of the dataset httpappsideaconsultnet8080ambit2dataset9 can be

retrieved in RDFXML and N3

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2dataset9 curl -H Accepttextn3 httpappsideaconsultnet8080ambit2dataset9

By default querying httpportdatasetid will retrieve the entire dataset content with all compounds

and features used To restrict these the query parameters compound_uris[] andor feature_uris[] can

be used

httpportdatasetidcompound_uris[]=httpportcompoundcidampfeature_uris[]=httpportfeat

urefid to select compounds and features

To minimize the output Example 15 and Example 16 use the following URL to retrieve first 2 rows and

two features instead of the entire dataset

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 22: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

httpappsideaconsultnet8080ambit2dataset9feature_uris[]=httpappsideaconsultnet8080a

mbit2feature21573ampfeature_uris[]=httpappsideaconsultnet8080ambit2feature21576amppage=0

amppagesize=2

Example 15 Dataset representation in RDFXML format

ltrdfRDF xmlnsac=httpappsideaconsultnet8080ambit2compound xmlnsot=httpwwwopentoxorgapi11 xmlnsdc=httppurlorgdcelements11 xmlns=httpappsideaconsultnet8080ambit2 xmlnsaf=httpappsideaconsultnet8080ambit2feature xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsad=httpappsideaconsultnet8080ambit2dataset xmlnsowl=httpwwww3org200207owl xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schema xmlbase=httpappsideaconsultnet8080ambit2gt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Compoundgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11FeatureValuegt ltowlClass rdfabout=httpwwwopentoxorgapi11NumericFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11NominalFeaturegt ltrdfssubClassOf rdfresource=httpwwwopentoxorgapi11Featuregt ltowlClassgt ltowlClass rdfabout=httpwwwopentoxorgapi11DataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11acceptValuegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11dataEntrygt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11hasSourcegt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11valuesgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11compoundgt ltowlObjectProperty rdfabout=httpwwwopentoxorgapi11featuregt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11unitsgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11valuegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotDataset rdfabout=dataset9gt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemastring gtNPltotvaluegt ltotfeaturegt ltotNumericFeature rdfabout=feature21576gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 23: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotunitsgtltotunitsgt ltdctitlegtTD50_Ratltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgapi11Featuregt ltotNumericFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt10ltotvaluegt ltotfeaturegt ltotFeature rdfabout=feature21573gt ltdccreatorgthttpwwwepagovNCCTdsstoxsdf_isscan_externalhtmlltdccreatorgt ltothasSourcegtISSCAN_v3a_1153_19Sept081222179139sdfltothasSourcegt ltotunitsgtltotunitsgt ltowlsameAs rdfresource=httpwwwopentoxorgechaEndpointsowlCarcinogenicitygt ltotacceptValuegt30ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NominalFeaturegt ltotacceptValuegt10ltotacceptValuegt ltrdftype rdfresource=httpwwwopentoxorgapi11NumericFeaturegt ltdctitlegtCancltdctitlegt ltotFeaturegt ltotfeaturegt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound44497conformer409422gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt ltotdataEntrygt ltotDataEntrygt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt3309999942779541ltotvaluegt ltotfeature rdfresource=feature21576gt ltotFeatureValuegt ltotvaluesgt ltotvaluesgt ltotFeatureValuegt ltotvalue rdfdatatype=httpwwww3org2001XMLSchemadouble gt30ltotvaluegt ltotfeature rdfresource=feature21573gt ltotFeatureValuegt ltotvaluesgt ltotcompoundgt ltotCompound rdfabout=compound413conformer409421gt ltotcompoundgt ltotDataEntrygt ltotdataEntrygt

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 24: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

ltotDatasetgt ltrdfRDFgt

Example 16 Dataset representation in N3 format

prefix ot lthttpwwwopentoxorgapi11gt prefix dc lthttppurlorgdcelements11gt prefix lthttpappsideaconsultnet8080ambit2gt prefix ota lthttpwwwopentoxorgalgorithmTypesowlgt prefix otee lthttpwwwopentoxorgechaEndpointsowlgt prefix ar lthttpappsideaconsultnet8080ambit2referencegt prefix bx lthttppurlorgnetnknoufnsbibtexgt prefix rdfs lthttpwwww3org200001rdf-schemagt prefix am lthttpappsideaconsultnet8080ambit2modelgt prefix owl lthttpwwww3org200207owlgt prefix xsd lthttpwwww3org2001XMLSchemagt prefix ac lthttpappsideaconsultnet8080ambit2compoundgt prefix ad lthttpappsideaconsultnet8080ambit2datasetgt prefix rdf lthttpwwww3org19990222-rdf-syntax-nsgt prefix ag lthttpappsideaconsultnet8080ambit2algorithmgt prefix af lthttpappsideaconsultnet8080ambit2featuregt af21576 a otFeature otNumericFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle TD50_Rat othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otDataset a owlClass otacceptValue a owlObjectProperty otFeatureValue a owlClass otNominalFeature a owlClass rdfssubClassOf otFeature lthttpappsideaconsultnet8080ambit2compound413conformer409421gt a otCompound dctype a owlAnnotationProperty othasSource a owlObjectProperty

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 25: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

otNumericFeature a owlClass rdfssubClassOf otFeature otcompound a owlObjectProperty dctitle a owlAnnotationProperty dcdescription a owlAnnotationProperty otCompound a owlClass otdataEntry a owlObjectProperty lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt a otCompound otFeature a owlClass otvalue a owlDatatypeProperty otDataEntry a owlClass otunits a owlDatatypeProperty ad9 a otDataset otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound413conformer409421gt otvalues [ a otFeatureValue otfeature af21576 otvalue 3309999942779541^^xsddouble ] otvalues [ a otFeatureValue otfeature af21573 otvalue 30^^xsddouble ] ] otdataEntry [ a otDataEntry otcompound lthttpappsideaconsultnet8080ambit2compound44497conformer409422gt otvalues

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 26: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

[ a otFeatureValue otfeature af21573 otvalue 10^^xsddouble ] otvalues [ a otFeatureValue otfeature af21576 otvalue NP^^xsdstring ] ] otvalues a owlObjectProperty af21573 a otFeature otNumericFeature otNominalFeature dccreator httpwwwepagovNCCTdsstoxsdf_isscan_externalhtml dctitle Canc otacceptValue 30 10 othasSource ISSCAN_v3a_1153_19Sept081222179139sdf otunits = oteeCarcinogenicity otfeature a owlObjectProperty

The dataset services optionally support formats other than RDF for example textcsv (Comma

delimited) textx-arff (Weka ARFF) applicationpdf chemicalx-mdl-sdfile other Chemical MIME

formats This allows retrieving the same data in convenient format but the URL links to compound and

feature resources are being lost Thus the

Example 17 Retrieve Dataset representation in N3 format

$ curl -H Accept chemicalx-mdl-sdfile httpappsideaconsultnet8080ambit2dataset9

Modify (write and update)

POST

TODO Code examples

Documentation

httpopentoxorgdevapisapi-11Dataset

Summary

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 27: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Algorithm

Provides access to OpenTox algorithms There are several algorithm services developed by different

OpenTox partners List of algorithms can be retrieved by HTTP GET operation at

httphostportalgorithm (copy URLS from Example 18Example 19Example 20 into your browser

or use cURL command)

Example 18 Retrieve list of all algorithm URIs at IDEA algorithm service

curl -H Accepttexturi-list httpappsideaconsultnet8080ambit2algorithm httpappsideaconsultnet8080ambit2algorithmSimpleKMeans httpappsideaconsultnet8080ambit2algorithmJ48 httpappsideaconsultnet8080ambit2algorithmLR httpappsideaconsultnet8080ambit2algorithmpka httpappsideaconsultnet8080ambit2algorithmtoxtreecramer httpappsideaconsultnet8080ambit2algorithmtoxtreecramer2 httpappsideaconsultnet8080ambit2algorithmtoxtreeverhaar httpappsideaconsultnet8080ambit2algorithmtoxtreeeye httpappsideaconsultnet8080ambit2algorithmtoxtreeskinirritation httpappsideaconsultnet8080ambit2algorithmtoxtreemic httpappsideaconsultnet8080ambit2algorithmtoxtreeskinsens httpappsideaconsultnet8080ambit2algorithmtoxtreesmartcyp httpappsideaconsultnet8080ambit2algorithmtoxtreemichaelacceptors httpappsideaconsultnet8080ambit2algorithmtoxtreecarc httpappsideaconsultnet8080ambit2algorithmtoxtreebiodeg httpappsideaconsultnet8080ambit2algorithmtoxtreekroes httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsMolecularWeight httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRuleOfFiveDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularWHIMDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularTPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularCPSADescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticAtomsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAromaticBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBondCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularAtomCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularRotatableBondsCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiClusterDe

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 28: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

scriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathClusterDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularChiPathDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestChainDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularLargestPiSystemDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondAcceptorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularHBondDonorCountDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularBCUTDescriptor httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularZagrebIndexDescriptor httpappsideaconsultnet8080ambit2algorithmambit2descriptorsInChI httpappsideaconsultnet8080ambit2algorithmpcaRanges httpappsideaconsultnet8080ambit2algorithmdistanceEuclidean httpappsideaconsultnet8080ambit2algorithmdistanceCityBlock httpappsideaconsultnet8080ambit2algorithmdistanceMahalanobis httpappsideaconsultnet8080ambit2algorithmnparamdensity httpappsideaconsultnet8080ambit2algorithmleverage httpappsideaconsultnet8080ambit2algorithmfptanimoto httpappsideaconsultnet8080ambit2algorithmfpmissingfragments httpappsideaconsultnet8080ambit2algorithmfingerprints httpappsideaconsultnet8080ambit2algorithmstructurequality httpappsideaconsultnet8080ambit2algorithmstruckeys httpappsideaconsultnet8080ambit2algorithmsmartsprop httpappsideaconsultnet8080ambit2algorithmsuperservice httpappsideaconsultnet8080ambit2algorithmmockup

Example 19 Retrieve list of all algorithm URIs at TUM algorithm service

curl -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithm httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNclassification httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmkNNregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmM5P httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmGaussP httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTM httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpan httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmFTMsmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmgSpansmiles httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmCDKPhysChem httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJOELIB2 httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmInfoGainAttributeEval

Example 20 Retrieve list of all algorithm URIs at NTUA algorithm service

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 29: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

curl -H Accepttexturi-list httpopentoxntuagr3000algorithm httpopentoxntuagr3000algorithmfilter httpopentoxntuagr3000algorithmsvm httpopentoxntuagr3000algorithmleverages httpopentoxntuagr3000algorithmmlr

Representation

As it can be notices there are multiple kinds of algorithms some are descriptor calculation algorithms

and others provide access to different machine learning procedures or data preprocessing The

representation of algorithms is again defined by Opentox ontology where all algorithms are subclass of

otAlgorithm (Figure 6)

Figure 6 otAlgorithm representation Proteacutegeacute screenshot

Algorithm name is defined by dctitle (Dublin Core namespace)

Parameters supported by the algorithm are specified via object property otparameters and should be

of class otParameter (as defined in opentoxowl) These entries serve as a information what parameters

are required in order to run the algorithm the values itself should be provided by the client when

initiating the calculations via POST

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 30: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Algorithm types are distinguished by means of Algorithm types ontology

Figure 7 Algorithm types ontology Proteacutegeacute screenshot

Algorithm types ontology is available at

httpopentoxorgdatadocumentsdevelopmentRDF20filesAlgorithmTypes and provides a

hierarchical classification of algorithm types Algorithm type in RDF representation is set by direct

subclassing (rdftype) of a class from the algorithm types ontology

(otahttpwwwopentoxorgalgorithmsowl ) eg ltmyalgorithmgt rdftype otaClassification Example

21

Example 21 Representation of a clustering algorithm Note multiple inheritance from classes from Algorithm types ontology

httpwwwopentoxorgalgorithmTypesowl

curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmSimpleKMeans ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 31: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClusteringgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaClustering rdfabout=httpappsideaconsultnet8080ambit2algorithmSimpleKMeansgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlLazyLearninggt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlUnsupervisedgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClustering k-meansltdctitlegt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 170927 EEST 2010ltdcdategt ltotaClusteringgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 22 Representation of a classification algorithm

$ curl -H Acceptapplicationrdf+xml httpappsideaconsultnet8080ambit2algorithmJ48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSupervisedgt ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 32: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

ltowlClass rdfabout=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11descriptiongt ltotaSupervised rdfabout=httpappsideaconsultnet8080ambit2algorithmJ48gt ltdcformat rdfdatatype=httpwwww3org2001XMLSchemastring gtWEKAltdcformatgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtClassification Decision tree J48ltdctitlegt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlClassificationgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtltdcdescriptiongt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlSingleTargetgt ltdcpublisher rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2algorithmltdcpublishergt ltrdftype rdfresource=httpwwwopentoxorgalgorithmTypesowlEagerLearninggt ltrdftype rdfresource=httpwwwopentoxorgapi11Algorithmgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 171126 EEST 2010ltdcdategt ltotaSupervisedgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11formatgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11typegt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11publishergt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt

Example 23 Representation of a PLS regression algorithm

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregression ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressiongt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmPLSregressionltdcidentifiergt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtpreprocessingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gt Sets the type of preprocessing to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 33: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtcenterltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgtjoergwickerintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtperformPredictionltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to update the class attribute with the predicted valueltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltotParametergt ltotparametersgt ltotisAgthttpwwwopentoxorgalgorithmsowlRegressionEagerSingleTargetltotisAgt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtPLSregressionltdctitlegt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_serviceltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset service to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gthttpappsideaconsultnet8080ambit2datasetltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtdataset_uriltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtURI to the dataset to be usedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtOpenTox REST interface to the WEKA PLS regression algorithmltdcdescriptiongt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 161407 CEST 2010ltdcdategt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtnumComponentsltdctitlegt

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 34: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe number of components to computeltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt20ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtalgorithmltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtSets the type of algorithm to useltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtPLS1ltotparamValuegt ltotParametergt ltotparametersgt ltdccontributorgttobiasgirschickintumdeltdccontributorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtprediction_featureltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtThe URI of the feature to be predictedltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtmandatoryltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemastring gtltotparamValuegt ltotParametergt ltotparametersgt ltdccreatorgtfabianbuchwaldintumdeltdccreatorgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreplaceMissingltdctitlegt ltdcdescription rdfdatatype=httpwwww3org2001XMLSchemastring gtWhether to replace missing valuesltdcdescriptiongt ltotparamScope rdfdatatype=httpwwww3org2001XMLSchemastring gtoptionalltotparamScopegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltrdfRDFgt

An algorithm is applied by submitting HTTP POST to the algorithm URI and providing required

parameters A common required parameter is dataset_uri=httphostportdatasetdatasetid

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 35: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

which specifies the data set to be operated on Supervised learning algorithm require the the URI of the

dependent variable to be specified via parameter prediction_featurersquo The `dataset_service`

parameter is optional and used to specify where the final result will be stored Recall HTTP POST in REST

style services is recommended to return URI of the result and not the content of the result Therefore

the algorithm services are designed in a way to store the results into a dataset service and return the

URL of the resulted dataset If the calculations are assumed to be time consuming the algorithm service

might return OpenTox Task URI instead of the dataset URI (Example 24)

Example 24 Building J48 decision tree classification model

$ curl -H Accepttexturi-list -X POST -d dataset_uri=httpappsideaconsultnet8080ambit2dataset1037 -d prediction_feature=httpappsideaconsultnet8080ambit2feature26701 -d dataset_service=httpappsideaconsultnet8080ambit2dataset httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48 -iv About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt POST OpenTox-devalgorithmJ48 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accept gt Content-Length 201 gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Date Sat 31 Jul 2010 144638 GMT Date Sat 31 Jul 2010 144638 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 Location httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 99 Content-Length 99 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5

When task URI is returned the returned status code is HTTP 202 Accepted instead of HTTP 200 OK

This tells the client the processing is not completed and the client need to poll the task URI until OK code

is returned (Example 25)

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 36: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Example 25 Building J48 decision tree classification model

$ curl -iv -H Accepttexturi-list httpopentoxinformatiktu-muenchende8080OpenTox-devtaskacdf6eac-d5a2-402c About to connect() to opentoxinformatiktu-muenchende port 8080 (0) Trying 1311592816 connected Connected to opentoxinformatiktu-muenchende (1311592816) port 8080 (0) gt GET OpenTox-devtaskacdf6eac-d5a2-402c-a4e2-06cd7e3ca1b5 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host opentoxinformatiktu-muenchende8080 gt Accepttexturi-list gt lt HTTP11 200 OK HTTP11 200 OK lt Date Sat 31 Jul 2010 144722 GMT Date Sat 31 Jul 2010 144722 GMT lt Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 Location httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Noelios-Restlet-Engine11snapshot Server Noelios-Restlet-Engine11snapshot lt Content-Type texturi-listcharset=ISO-8859-1 Content-Type texturi-listcharset=ISO-8859-1 lt Content-Length 86 Content-Length 86 lt Connection 0 to host opentoxinformatiktu-muenchende left intact Closing connection 0 httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48

The final result returned by Example 25 is the URI of the new model httpopentoxinformatiktu-

muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 This URI could be then used to

obtain prediction results as will be demonstrated in the Model section of this document

Example 26 Calculating XLogP descriptors

$ curl -X POST httpappsideaconsultnet8080ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor -d dataset_uri=httpappsideaconsultnet8080ambit2dataset54 -iv About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt POST ambit2algorithmorgopensciencecdkqsardescriptorsmolecularXLogPDescriptor HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt Content-Length 62

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 37: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

gt Content-Type applicationx-www-form-urlencoded gt lt HTTP11 202 Accepted HTTP11 202 Accepted lt Content-Language en Content-Language en lt Date Sat 31 Jul 2010 165339 GMT Date Sat 31 Jul 2010 165339 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes Accept-Ranges bytes lt Server Restlet-Framework20m6 Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1471 Content-Length 1471 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtRunningltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

A Task URI is returned httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-

ef4759ea06e3 wersquoll query the task again to find out if it is completed

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 38: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

$ curl -v httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 About to connect() to appsideaconsultnet port 8080 (0) Trying 9312336100 connected Connected to appsideaconsultnet (9312336100) port 8080 (0) gt GET ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3 HTTP11 gt User-Agent curl7182 (x86_64-pc-linux-gnu) libcurl7182 OpenSSL098g zlib1233 libidn18 libssh2018 gt Host appsideaconsultnet8080 gt Accept gt lt HTTP11 200 OK lt Content-Language en lt Date Sat 31 Jul 2010 165613 GMT lt Vary Accept-Charset Accept-Encoding Accept-Language Accept lt Accept-Ranges bytes lt Server Restlet-Framework20m6 lt Content-Type applicationrdf+xmlcharset=UTF-8 lt Content-Length 1785 lt ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsbx=httppurlorgnetnknoufnsbibtex xmlnsowl=httpwwww3org200207owl xmlnsotee=httpwwwopentoxorgechaEndpointsowl xmlnsdc=httppurlorgdcelements11 xmlnsxsd=httpwwww3org2001XMLSchema xmlnsota=httpwwwopentoxorgalgorithmTypesowl xmlnsrdfs=httpwwww3org200001rdf-schemagt ltowlClass rdfabout=httpwwwopentoxorgapi11Taskgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11resultURIgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11percentageCompletedgt ltowlDatatypeProperty rdfabout=httpwwwopentoxorgapi11hasStatusgt ltotTask rdfabout=httpappsideaconsultnet8080ambit2taskdcbd4145-b03f-45a8-9183-ef4759ea06e3gt ltotresultURI rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80802Fambit22Fmodel2F92FpredictedltotresultURIgt ltotpercentageCompleted rdfdatatype=httpwwww3org2001XMLSchemafloat gt00ltotpercentageCompletedgt ltothasStatus rdfdatatype=httpwwww3org2001XMLSchemastring gtCompletedltothasStatusgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gt1280595219987ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtApply XLogP to httpappsideaconsultnet8080ambit2dataset54ltdctitlegt ltotTaskgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11dategt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltrdfRDFgt Connection 0 to host appsideaconsultnet left intact Closing connection 0

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 39: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Upon completion the task returns the URI of the result a dataset with XLogP values

httpappsideaconsultnet8080ambit2dataset54feature_uris[]=http3A2F2Fappsideaconsultnet3A80

802Fambit22Fmodel2F92Fpredicted

Documentation

Further documentation and examples are available at httpopentoxorgdevapisapi-11Algorithm

Task

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11AsyncTask

Model Provides different representations for QSARtoxicology models Models are the outputresult of learning

algorithms To make use of a model for prediction it is necessary to have a dataset with compatible

descriptorsfeatures If the dataset_service parameter is stated a new dataset will be created if on the

other hand the result_dataset parameter is stated the stated dataset will be updated with the predicted

feature values In other words a new column for the predictions is added to the input dataset If none

of the two parameters is given a default dataset service is used and a new dataset is created

A Model is created by applying an otAlgorithm with specific parameters to a training otDataset

Representation

Model URI is defined by its URI Model Name is defined by dctitle property Model creator might be defined by dccreator property The date of Model creation is defined by dcdate property The Algorithm defined by otalgorithm object property The independent variables are instances of otFeature defined by otindependentVariables

property (can be multiple) The dependent variables are are instances of otFeature and are defined by

otdependentVariables property (can be multiple) The variables where prediction results will be stored are are instances of otFeature and are

defined by otpredictedVariables (can be multiple) Parameters are defined by otparameters The training Dataset is an instance of otDataset and defined by ottrainingDataset

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 40: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Figure 8 otModel representation Proteacutegeacute screenshot

An example representation of the model built in the Algorithm section is presented at Example 27 The

output is huge since the model use more than 200 independent variables

Example 27 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in RDFXML format

curl -H Acceptapplicationrdf+xml httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 ltrdfRDF xmlnsrdf=httpwwww3org19990222-rdf-syntax-ns xmlnsot=httpwwwopentoxorgapi11 xmlnsowl=httpwwww3org200207owl xmlnsdc=httppurlorgdcelements11 xmlnsbo=httpwwwblueobeliskorgontologieschemoinformatics-algorithms xmlnsxsd=httpwwww3org2001XMLSchema xmlnsrdfs=httpwwww3org200001rdf-schema xmlnsota=httpwwwopentoxorgalgorithmsowlgt ltowlClass rdfabout=httpwwwopentoxorgapi11Datasetgt ltowlClass rdfabout=httpwwwopentoxorgapi11Algorithmgt ltowlClass rdfabout=httpwwwopentoxorgapi11Featuregt ltowlClass rdfabout=httpwwwopentoxorgapi11Parametergt ltowlClass rdfabout=httpwwwopentoxorgapi11Modelgt ltowlAnnotationProperty rdfabout=httppurlorgdcelements11titlegt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11dependentVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11predictedVariablesgt ltowlAnnotationProperty rdfabout=httpwwwopentoxorgapi11independentVariablesgt ltotModel

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 41: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48gt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27640gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27672gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27571gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27523gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27602gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27541gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27555gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27604gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27692gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27644gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27662gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27676gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27527gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27519gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27545gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27593gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27559gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27572gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27577gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27648gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27666gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27531gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27693gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27510gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27610gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27698gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27598gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27597gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27549gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27652gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27631gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27535gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27514gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27614gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27553gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 42: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27532gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27616gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27656gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27635gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27574gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27674gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27653gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27539gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27557gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27584gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27536gt ltotindependentVariablesgt ltottrainingDatasetgt ltotDataset rdfabout=httpappsideaconsultnet8080ambit2dataset1037gt ltottrainingDatasetgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27695gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27617gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27578gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27678gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27657gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27522gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27540gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27608gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27611gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27603gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27699gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27643gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27661gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27509gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27560gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27512gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27526gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27590gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27690gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27544gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27700gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27607gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27681gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 43: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27633gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27647gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27586gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27665gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27516gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27508gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27548gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27561gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27704gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27701gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27637gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27629gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27682gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27520gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27669gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27587gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27623gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27641gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27705gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27620gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27524gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27521gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27605gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27645gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27624gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27563gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27642gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27528gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27573gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27525gt ltotindependentVariablesgt ltdccreatorgtSOME userltdccreatorgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27684gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27649gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27694gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27606gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27567gt ltotindependentVariablesgt

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 44: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27594gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27646gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27511gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27599gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27529gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27600gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27688gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27703gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27632gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27550gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27650gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27515gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27589gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27533gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27671gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27619gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27570gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27670gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27622gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27636gt ltotindependentVariablesgt ltotdependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature26701gt ltotdependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27575gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27554gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27654gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27505gt ltotindependentVariablesgt ltotalgorithmgt ltotAlgorithm rdfabout=httpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48gt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtminNumObjltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaint gt2ltotparamValuegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt1ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtseedltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemadouble gt025ltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtconfidenceFactorltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtbinarySplitsltdctitlegt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 45: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

ltotParametergt ltotparametersgt ltdcidentifier rdfdatatype=httpwwww3org2001XMLSchemaanyURI gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdcidentifiergt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gthttpopentoxinformatiktu-muenchende8080OpenTox-devalgorithmJ48ltdctitlegt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtreducedErrorPruningltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gttrueltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotparametersgt ltotParametergt ltotparamValue rdfdatatype=httpwwww3org2001XMLSchemaboolean gtfalseltotparamValuegt ltdctitle rdfdatatype=httpwwww3org2001XMLSchemastring gtsubtreeRaisingltdctitlegt ltotParametergt ltotparametersgt ltotAlgorithmgt ltotalgorithmgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27537gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27691gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27696gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27675gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27626gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27592gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27518gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27618gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27579gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27558gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27658gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27576gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27609gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27612gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27639gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27679gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27530gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27630gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27697gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27596gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27562gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27513gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27591gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27651gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27683gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27582gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 46: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27534gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27634gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27613gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27552gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27566gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27517gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27615gt ltotindependentVariablesgt ltdcdate rdfdatatype=httpwwww3org2001XMLSchemadateTime gtSat Jul 31 164702 CEST 2010ltdcdategt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27655gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27702gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27673gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27687gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27538gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27638gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27556gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27583gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27588gt ltotindependentVariablesgt ltdcformatgtNAltdcformatgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27659gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27677gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27542gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27706gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27621gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27504gt ltotindependentVariablesgt ltdctitlegtOpenTox model created with TUMs J48 model learning web serviceltdctitlegt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27663gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27506gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27660gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27546gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27625gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27564gt ltotindependentVariablesgt ltotpredictedVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature28948gt ltotpredictedVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27543gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27627gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27680gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27667gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27685gt

ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

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ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27664gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27507gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27568gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27581gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27595gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27547gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27565gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27601gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27628gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27689gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27668gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27686gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27585gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27551gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27580gt ltotindependentVariablesgt ltotindependentVariablesgt ltotFeature rdfabout=httpappsideaconsultnet8080ambit2feature27569gt ltotindependentVariablesgt ltotModelgtltrdfRDFgt

Example 28 Retrieve representation of model httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 in tetx format

curl -H Accepttextplain httpopentoxinformatiktu-muenchende8080OpenTox-devmodelTUMOpenToxModel_j48_48 J48 pruned tree ------------------ httpappsideaconsultnet8080ambit2feature27504 lt= 0 | httpappsideaconsultnet8080ambit2feature27507 lt= 0 | | httpappsideaconsultnet8080ambit2feature27516 lt= 0 1 (28090) | | httpappsideaconsultnet8080ambit2feature27516 gt 0 | | | httpappsideaconsultnet8080ambit2feature27509 lt= 0 | | | | httpappsideaconsultnet8080ambit2feature27505 lt= 0 1 (4010) | | | | httpappsideaconsultnet8080ambit2feature27505 gt 0 3 (8020) | | | httpappsideaconsultnet8080ambit2feature27509 gt 0 | | | | httpappsideaconsultnet8080ambit2feature27548 lt= 0 3 (8030) | | | | httpappsideaconsultnet8080ambit2feature27548 gt 0 1 (12020) | httpappsideaconsultnet8080ambit2feature27507 gt 0 3 (20080) httpappsideaconsultnet8080ambit2feature27504 gt 0 3 (300) Number of Leaves 7 Size of the tree 13

Example 7 displays an OpenTox feature with title ldquoXLogPrdquo and identified by the URI

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples

Page 48: OpenTox REST Application Programming Interface · PDF fileOpenTox REST Application Programming Interface ... Hypermedia as the Engine of ...

Documentation

httpopentoxorgdevapisapi-11structure

Example Retrieve compound as SMILES

$ curl -H Acceptchemicalx-daylight-smiles httpappsideaconsultnet8080ambit2compound1 O=C

Validation

Provides different representations for chemical compounds with a unique and defined chemical

structure

Documentation

httpopentoxorgdevapisapi-11Validation

Example

httpopentoxinformatikuni-freiburgdevalidationexamples