Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics
Top Cited Papers
Open Access
- 1 June 2006
- journal article
- review article
- Published by Bentham Science Publishers Ltd. in Current Pharmaceutical Design
- Vol. 12 (17) , 2111-2120
- https://doi.org/10.2174/138161206777585274
Abstract
The Chemistry Development Kit (CDK) provides methods for common tasks in molecular informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES parsing and generation, ring searches, isomorphism checking, structure diagram generation, etc. Implemented in Java, it is used both for server-side computational services, possibly equipped with a web interface, as well as for applications and client-side applets. This article introduces the CDKs new QSAR capabilities and the recently introduced interface to statistical software.Keywords
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