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Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

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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 CDK's new QSAR capabilities and the recently introduced interface to statistical software.

Keywords: 3D modelling; LinearRegressionModel classes; MOL files; NCI databank; R character vector; descriptor

Document Type: Research Article

Affiliations: Cologne University Bioinformatics Center (CUBIC), Germany.

Publication date: June 1, 2006

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