Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics
Christoph Steinbeck, Christian Hoppe, Stefan Kuhn, Matteo Floris, Rajarshi Guha and Egon L. Willighagen
Affiliation: Cologne University BioinformaticsCenter (CUBIC), Germany.
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
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