complete WP2

[egonw]

Description:

Work package 2 (WP2) focuses on the tools using the CDK, particularly JChemPaint, AMBIT, ToxTree,
rcdk, OpenChrom, DECIMER, KNIME, the ChemViz plugin of Cytoscape, and PaDEL-descriptor.
JChemPaint is an open source chemical structure editor, but not currently based on the latest CDK
version. KNIME is one of the tools using JChemPaint, for which the CDK extension cannot be fully
updated until JChemPaint is. AMBIT is the open source chemistry database frequently used in the
field of toxicology and will benefit from newer CDK functionality too. Toxtree, OpenChrom, rcdk,
DECIMER, are other tools that will benefit from improvements of recent CDK versions. Updating
the PaDEL-descriptor software will be the most challenging, but with its many users and citations
will have a significant impact on molecular property prediction research.

• update JChemPaint to CDK 2.9 (or better) #11
• update AMBIT to CDK 2.9 (or better) #12
• update ToxTree to CDK 2.9 (or better) #13
• update rcdk to CDK 2.9 (or better) #14
• update OpenChrom to CDK 2.9 (or better) #15
• update DECIMER to CDK 2.9 (or better) #16
• update KNIME to CDK 2.9 (or better) #17
• update ChemViz to CDK 2.9 (or better) #18
• update PaDEL to CDK 2.9 (or better) #19