C.D.K
From DrugPedia: A Wikipedia for Drug discovery
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.
Contents |
History
The CDK was created in 2000 by Christoph Steinbeck, Egon Willighagen and Dan Gezelter, the developers of Jmol and JChemPaint, to provide a common code base.
Major features
Chemoinformatics
- 2D diagram editing and generation
- 3D geometry generation
- substructure search using exact structures and SMARTS-like queries
- QSAR descriptor calculation (e.g. Template:Entrez Pubmed)
- fingerprint calculation
- force field calculations
- many chemical input/output formats
- structure generators
Bioinformatics
- protein active site detection
- cognate ligand detection Template:DOI
General
- Python wrapper
- Ruby wrapper
- active user community
- newsletter: CDK News
References
- Steinbeck, C.; Han, Y. Q.; Kuhn, S.; Horlacher, O.; Luttmann, E.; Willighagen, E.L. 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. Template:DOI Template:Entrez Pubmed
- Steinbeck, C.; Hoppe, C.; Kuhn, S.; Floris, M.; Guha, R.; Willighagen, E.L. Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.. Current pharmaceutical design 2006, 12, 2111-20. Template:DOI Template:Entrez Pubmed
See also
- Bioclipse - an 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
- cdk.sourceforge.net - the main homepage
- cdk.sf.net/wiki - the community wiki
- chemistry-development-kit.org - the demo site
- CDK News - the project journal
- www.blueobelisk.org
- www.openscience.org
