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VOTable Services

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Service Description Input Output

FileGeneratorService

Combines clusterfile and properties file to produce mrtd1.txt file.

String location of clusterfile and String location of propertiesfile (

Location can be relative or absolute)

String location of mrtd1.txt file

List of WebServices

Successfully deployedAnd currently available

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Some Notes on FileGenerator

• Cluster file is a collection of SMILES representation of chemical compounds and its cluster number.

• Properties file is a collection of SMILES, cluster number and other metadata for the individual compounds used in the cluster. – This comes from NIH Database and filter

• The MRTD1 file combines these two files and is a input to VOTableConverterService to generate votable.xml and VOPlot.

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Sample Cluster File

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Sample Properties File

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Sample mrtd1.txt File

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Service Description Input OutputVotableConverterService

Converts mrtd1.txt file to votable.xml and generates VOPlot for that. Finally returns URL of VOPlot

String location of mrtd1.txt file

String URL of VOPlot

Successfully deployedAnd currently available

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Service Description Input Output

VOTable Service

Displays Field Details(Field Name, DataType etc) from votable.xml file

String Location of votable.xml file

String[] of field details

Available Locally

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Votable.xml : xml representation of mrtd1.txt file

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Service Description Input Output

Draw2dService Generates two dimensional image for each and every chemical components in SDF file

String Location of SDF file

String[] – URL of images generated for chemical components

Currently Available locally

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Sample Structure Data (sdf) File

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Two Dimensional Image (.png) of SDF file

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WorkFlow Description

Services Used Status

Given two files location(clusterfile and propertiesfile) to generate VOPlot

FileGeneratorService

VotableConverterService

Working and Available

Possible Workflow # 1

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WorkFlow Description

Services/ Workflows Used

Status

Output From NIH database and filter (David’s work) in form of mrtd1.txt to generate VOPlot

Services from David’s work and workflow1

Available Soon (waiting for some updates on NIH database)

Possible Workflow #2

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Possible Workflow # 3

WorkFlow Description

Services/ Workflows Used

Status

Convert CML file to SDF file and generate two dimensional images for all the chemical components of SDF file

OBServer Service and

Draw2d Service

CDK Libraries

Working and Available

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Current and Future Work

• Working on Import/Export module for Varuna.– Use to exchange data between different

Varuna instances.

• Deployment of Draw2D service on server

• Other services as identified in this meeting.