jchem extensions for knimejchem extensions for knime takahiro ohshima attila szabó february 2012,...
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JChem Extensions for KNIME
Attila Szabó Takahiro Ohshima
February 2012, Zürich
5th KNIME User Group Meeting
About ChemAxon
• Cheminformatics software – since ’98
• Pharma, biotech, agrochem, academia
• Global sales – USA, Europe, Japan, RoW
Product Overview
Support Forum
Thank you for your attention!
© 2012 INFOCOM CORPORATION All right reserved. 5th KNIME Users Group Meeting and Workshop
INFOCOM
IT Business company of Teijin Group
Offering wide varieties of IT services & solutions
Head office: Tokyo, JAPAN
Capital: 1.59 billion yen (ca. $15M)
No. of employees:
676 (stand-alone) / 1,193 (consolidated) , as of Sep 30, 2011
Chem & Bio Informatics Department
for life science market in Japan
for more than 25 years
© 2012 INFOCOM CORPORATION All right reserved. 5th KNIME Users Group Meeting and Workshop
Our Business (Life science area)
Genome Proteome
Data Mining
ADMET/PK
Pre-Clinical Drug Design / ChemoInformatics
Clinical
Infocom
Chem & Bio Informatics
Development & SI, Service
© 2012 INFOCOM CORPORATION All right reserved. 5th KNIME Users Group Meeting and Workshop
JChem Extensions
Extensions of ChemAxon’s tool for
KNIME workflow
Infocom implement it with the
support of ChemAxon
Contains over 90% of ChemAxon's
cheminformatics functionality
© 2012 INFOCOM CORPORATION All right reserved. 5th KNIME Users Group Meeting and Workshop
Marvin Family Nodes and Marvin are FREELY
available in KNIME
What are “Marvin Family Nodes” ?
Marvin Sketch node
Marvin View node
Marvin Space node
Converter nodes
Available on KNIME Update Site (Standard Chemistry Tool in KNIME)
Free of charge for ALL customers!!
© 2012 INFOCOM CORPORATION All right reserved. 5th KNIME Users Group Meeting and Workshop
Document to Structure
Extracts names from text
documents (Text, PDF and HTML)
Structure images are also
converted
Automatic text OCR
Also import smiles, InChI and CAS
number
© 2012 INFOCOM CORPORATION All right reserved. 5th KNIME Users Group Meeting and Workshop
Markush structures
Markush enumeration
Markush search
Markush structure generation
Markush Viewer (It’s new!)
© 2012 INFOCOM CORPORATION All right reserved. 5th KNIME Users Group Meeting and Workshop
JChem for Excel
JC4XL Reader
Reads Excel file created with
JChem For Excel.
JC4XL Writer
Writes JChem For Excel
compatible xlsx file.
© 2012 INFOCOM CORPORATION All right reserved. 5th KNIME Users Group Meeting and Workshop
Let’s try
JChem Extensions:
http://www.infocom.co.jp/bio/develop/jchemextension_en.html
http://www.infocom.co.jp/bio/develop/jchemextension_update_en.html
Download and Install via the update site
Update Site : https://www.infocom.co.jp/bio/knime/update/2.5
KNIME:
http://www.knime.org/
http://tech.knime.org/
E-MAIL: