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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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pp.2111-2120 (10) Authors: Christoph Steinbeck, Christian Hoppe, Stefan Kuhn, Matteo Floris, Rajarshi Guha, Egon L. Willighagen |
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| Abstract |
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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. |
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Keywords:
descriptor, R character vector, LinearRegressionModel classes, 3D modelling, MOL files, NCI databank |
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Affiliation:
Cologne University BioinformaticsCenter (CUBIC), Germany. |
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