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

Author(s):

Christoph Steinbeck, Christian Hoppe, Stefan Kuhn, Matteo Floris, Rajarshi Guha and Egon L. Willighagen   Pages 2111 - 2120 ( 10 )

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:

descriptor,R character vector,LinearRegressionModel classes,3D modelling,MOL files,NCI databank

Affiliation:

, , , , , Cologne University BioinformaticsCenter (CUBIC), Germany.

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