Chemistry Development Kit
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| The Chemistry Development Kit | |
| Developer: | The CDK Project |
|---|---|
| Latest release: | 20060714 / September 7, 2006 |
| OS: | Cross-platform |
| Use: | Chemoinformatics/Molecular modelling/Bioinformatics |
| License: | GNU Lesser General Public License |
| Website: | cdk.sourceforge.net |
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 |
[edit] History
The CDK was created in 2000 by the developers of Jmol and JChemPaint to provide a common code base.
[edit] Major features
[edit] Chemoinformatics
- 2D diagram editing and generation
- 3D geometry generation
- substructure search using exact structures and SMARTS-like queries
- QSAR descriptor calculation (e.g. Entrez PubMed 16959190)
- fingerprint calculation
- force field calculations
- many chemical input/output formats
[edit] Bioinformatics
- protein active site detection
- cognate ligand detection DOI:10.1016/j.jmb.2006.09.041
[edit] General
[edit] 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. DOI:10.1021/ci025584y Entrez PubMed 12653513
- 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. DOI:10.2174/138161206777585274 Entrez PubMed 16796559
[edit] 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
[edit] 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
