The Chemistry Development Kit is an open source Java library for Chemoinformatics and Bioinformatics. It is available for Windows, Unix, and Mac OS. It is distributed under the GNU LGPL.

History

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The CDK was created in 2000 by the developers of Jmol and JChemPaint to provide a common code base.

Major features

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Cheminformatics

• 2D diagram editing and generation
• 3D geometry generation
• substructure search using exact structures and SMARTS-like queries
• QSAR descriptor calculation
• fingerprint calculation
• force field calculations
• many chemical input/output formats

Bioinformatics

• protein active site detection

General

• Python wrapper
• active user community
• newsletter: CDK News

References

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• Steinbeck, C.; Han, Y. Q.; Kuhn, S.; Horlacher, O.; Luttmann, E. et al. The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics. Journal of Chemical Information and Computer Sciences 2003, 43, 493-500.

See also

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• Bioclipse - a Eclipse/RCP based chemo-/bioinformatics workbench
• Jmol - Java 3D renderer (applet and application)
• JOELib - Java version of OpenBabel/OELib
• JChemPaint (JCP) - Molecule editor

External links

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• cdk.sourceforge.net
• chemistry-development-kit.org
• www.blueobelisk.org
• www.openscience.org

Google maps

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• CDK users and developers
• CDK events

Bioinformatics | Chemistry software | Cheminformatics | Free science software | SourceForge projects | Computational chemistry software