JChem Node extension for KNIME Workbench

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JChem Node extension for KNIME Workbench

• The 1st KNIME WorkshopsKonstanz, Germany -
  November 5-9, 2007

INFOCOM CORPORATION
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• IT Business company of Teijin Group
• Offering wide varieties of IT services and
  solutions
• Head Office Tokyo
• Capital 1.59 billion yen
• IPO JASDAQ
• No. of employees 603(non-consolidated)
  1,111(consolidated) as of March 2007
• Chem Bio Informatics Department
• For life science market in Japan for more than 20
  years.

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BusinessChem Bio Informatics
Auto Net Finder
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JChem Node extension for KNIME Workbench
Converter
IO
Manipulator
Visualizer
Planning...
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JChem Node extension for KNIME Workbench
Converter
Converts between molecule data type.
MolConverter
Convert to MrvCell Type
MrvCell to Mol2
MrvToMol2Converter
MrvCell to PDB
MrvToPdbConverter
MrvCell to SDF
MrvToSdfConverter
MrvCell to SMILES
MrvToSmilesConverter
MrvCell to Strings
MrvToStringsConverter
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JChem Node extension for KNIME Workbench
IO
MolSketch
Chemical structures editor tool.
MolExporter
Exports molecules to various formats.
MolImporter
Imports molecules from various formats.
PdbImporter
Imports molecules from PDB
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JChem Node extension for KNIME Workbench
Manipulator
Calculator Plugins
Calculates properties (Next page)
Calculates properties
ChemicalTerms
Fragmenter
Decomposition to fragment
Computes the maximum common substructure of a
set of compounds
LibraryMCS
MolSearch
Atom-by-atom structure search
RGroupDecomposition
Decomposition to R-groups
Standardizer
Standardizer is a structure canonicalization
tool
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JChem Node extension for KNIME Workbench
Manipulator
Calculator Plugins
Partitioning
LogP
LogD
Protonation
IsoelectricPoint
MajorMicrospecies
ElemantalAnalysis
pKa
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IUPAC Name
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JChem Node extension for KNIME Workbench
Visualizer
Chemical structures visualization tool.
Display two-dimensional tables of cells.
3D molecule visualization tool.
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Formal Release
Coming soon!
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JChem Node extension for KNIME Workbench

• Future Plan
• Enhance current extensions
• Handling JChem Database
• Structure search to database.
• Instant JChem database
• Incorporate
• other ChemAxon products
• Infocoms statistics tool

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JChem Node extension for KNIME Workbench

• Demonstration