The Chemistry Development Kit (CDK) is a Java library for structural chemo- and bioinformatics. It is now developed by more than 50 developers all over the world and used in more than 10 different academic as well as industrial projects world wide.
About the Chemistry Development Kit (CDK)
The CDK design originated from a meeting on September 27-29 2000, Christoph Steinbeck, Egon Willighagen and Dan Gezelter met at Notre Dame University, South Bend, USA, to discuss the architecture of the package. The first actual implementation very much relied on the on the earlier work by the lab of Christoph Steinbeck and his older CompChem libraries, which urgently needed a rewrite. On the flight back to Europe, a first draft of the data classes were written.
In the following years, the CDK library evolved into a fully blown open source and open development chemoinformatics package with code reaching from QSAR descriptor calculations to 2D and 3D model building. Programs like the 2D structure editor JChemPaint, NMRShiftDB, a database of organic molecules and their NMR spectra, and Bioclipse are based on or use the CDK. You can learn about these and others on the page Software using CDK. A full list of features is available.
Download CDK Releases
Currently, the CDK releases are available in two flavors: a stable series of CDK 1.4.x releases is available (latest on Sourceforge), as well as a development series, which is currently accesible via Git. Nightly builds of the development branch are also available. Maintainance of these release branches has been in the hands Egon Willighagen. See CDK Releases. Maven repositories are also available.
More information about using CDK can be found in the Documentation section of this website.
People interested in the CDK development are encouraged to check out the Development section as well. Some people might want to go directly to the Sourceforge pages of the Chemistry Development Kit to submit a bug, subscribe to a mailing list or download a release.
If you have any questions about CDK, please see the Contact section for information on how to reach the CDK developers. The list of source code contributors is long and can be viewed from the List of Contributors.
If you are looking for things to do, you can either go to Junior tasks, which are simple things which can be done directly by everybody with basic Java knowledge (or some even without, e. g. relating to documentation) or you can view the Missing Features page. Things here would be great to have, but would need some research, algorithms to be worked out etc.
The two main publications are listed below. If you use the CDK in peer-reviewed work, we kindly ask you to cite either one of these two articles:
- "The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics". Steinbeck C., Han Y., Kuhn S., Horlacher O., Luttmann E., Willighagen E.L., J. Chem. Inf. Comput. Sci. 2003 Mar-Apr; 43(2):493-500 (DOI: 10.1021/ci025584y)
- "Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics". Steinbeck C., Hoppe C., Kuhn S., Floris M., Guha R., Willighagen E.L., Curr. Pharm. Des. 2006; 12(17):2111-2120 (DOI: 10.2174/138161206777585274)
More extensive list of CDK Literature.
The CDK has also been cited in a number of articles and a list of citations can be found at Citations.
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