Comparing chemistry in Microsoft Excel - ChemAxon
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JChem for Excel 5.10 Accord for Excel 7.1 Standard and Enterprise edition Isentris for Excel (PE 3.3) ChemBio Office 12.0/ ChemDraw for Excel June 2012 Ease of Managing Chemistry in Microsoft Excel Chemical data management through Microsoft Excel Interaction with Microsoft Excel Support of standard chemistry sketching applications Copy and paste between sheets or workbooks Undoing the last chemical structure modification Image, OLE object copy-paste and conversion Customizable chemical structure display (stereo configurations, hydrogens, atom/bond properties, etc), customizable UI Working environment SMILES, Chime, InChi, IUPAC conversion ID visualization upon hiding the molecular structure Support for workflow tools Easy-to-use wizard interface to query and retrieve data from databases Fast and robust chemical structure file import Name to structure conversion upon import Batch reaction file import and management Markush structure import Customizable chemical structure export to databases 1. Built-in chemistry functions Physico-chemical parameter prediction: pKa, logP-logD Partial charge calculations Topology analysis Molecular descriptors (indices, surface areas) Stereoisomer and tautomer count prediction 2D structure cleaning IUPAC name generation ADME property prediction Thermodynamic property prediction Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No No Yes Yes Yes Yes Yes Yes No No No No No No No No No No No No No No No No No No No No No No No No Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes No No No No Add-on Add-on Add-on Add-on Add-on Add-on Add-on Add-on Add-on Add-on Add-on Add-on Add-on Add-on Add-on Add-on All All Excel sheet Accord-enabled sheet Excel sheet ChemOffice- enabled sheet SMILES Chime, SMILES SMILES SymyxDraw SymyxDraw, ChemDraw, IsisDraw MarvinSketch AccordDraw, CASDraw, ChemDraw, DS Viewer Pro, MarvinSketch, SymyxDraw, IsisDraw AccordDraw, CASDraw, ChemDraw, DS Viewer Pro, MarvinSketch, SymyxDraw, ChemDraw MySQL, Oracle AEI DB, MS Access, Oracle Enterprise Edition Enterprise Edition MySQL, Isentris DB, Oracle ChemFinder List Comparing chemistry in Microsoft Excel
Transcript of Comparing chemistry in Microsoft Excel - ChemAxon
JChemfor
Excel5.10
Accordfor
Excel 7.1Standard and
Enterprise edition
Isentrisfor
Excel(PE 3.3)
ChemBioOffice 12.0/ChemDraw
for Excel
June 2012
Ease of Managing Chemistryin Microsoft Excel
Chemical data managementthrough Microsoft Excel
Interaction with Microsoft Excel
Support of standard chemistry sketching applications
Copy and paste between sheets or workbooks
Undoing the last chemical structure modification
Image, OLE object copy-paste and conversion
Customizable chemical structure display (stereo configurations, hydrogens, atom/bond properties, etc), customizable UI
Working environment
SMILES, Chime, InChi, IUPAC conversion
ID visualization upon hiding the molecular structure
Support for workflow tools
Easy-to-use wizard interface to query and retrieve data from databases
Fast and robust chemical structure file import
Name to structure conversion upon import
Batch reaction file import and management
Markush structure import
Customizable chemical structure export to databases
1. Built-in chemistry functions
Physico-chemical parameter prediction: pKa, logP-logD
Partial charge calculations
Topology analysis
Molecular descriptors (indices, surface areas)
Stereoisomer and tautomer count prediction
2D structure cleaning
IUPAC name generation
ADME property prediction
Thermodynamic property prediction
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YesYes YesYes YesYes YesYes
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YesYes YesYes
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AllAll
Excel sheet Accord-enabledsheet
Excel sheet ChemOffice-enabled sheet
SMILES Chime, SMILES SMILES
SymyxDrawSymyxDraw,ChemDraw, IsisDraw
MarvinSketchAccordDraw, CASDraw, ChemDraw, DS Viewer Pro, MarvinSketch, SymyxDraw, IsisDraw
AccordDraw, CASDraw, ChemDraw, DS Viewer Pro,MarvinSketch, SymyxDraw,
ChemDraw
MySQL, Oracle AEI DB, MS Access,Oracle
Enterprise Edition
Enterprise Edition
MySQL, Isentris DB, Oracle ChemFinder List
Comparing chemistry in Microsoft Excel
JChemfor
Excel5.10
Accordfor
Excel 7.1Standard and
Enterprise edition
Isentrisfor
Excel(PE 3.3)
ChemBioOffice 12.0/ChemDraw
for Excel
Comparing chemistry in Microsoft Excel
Interaction with Microsoft Excel continued
Structure Searches and Filtering
Direct Medicinal Chemistry Support inMicrosoft Excel 2003/2007/2010
R-group decomposition
2. Chemical structures in 3 Dimensions
Conformations
3D structure cleaning
3D Molecular Descriptors: projection area, surface area, energy
Searches and filtering when importing from databases
Scaffold alignment and coloring
Structure filter
Similarity searches
Pivoting/Direct SAR support
Decomposition in Excel
Virtual library enumeration
Reaction enumeration
Enumeration engine as Excel function
Reaction library
Flexible reactants/products/reaction placement, usability
Markush enumeration
Publishing and Reporting
Multiple structure cleaning
Multiple image generation
Multiple standardization
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Flexible Fixed Fixed
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Automaticallygenerate yourevaluationlicense
Freeevaluationsupport
June 2012
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Free registration,download andevaluation
Try it for yourself
