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Chemistry Development Kit Description

A Java library for structural chemo- and bioinformatics

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.

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.

Chemistry Development Kit Version History

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