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

Authors: Steinbeck, Christoph¹; Hoppe, Christian¹; Kuhn, Stefan¹; Floris, Matteo¹; Guha, Rajarshi¹; Willighagen, Egon L.¹

Source: Current Pharmaceutical Design, Volume 12, Number 17, June 2006 , pp. 2111-2120(10)

Publisher: Bentham Science Publishers

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

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

Document Type: Research article

DOI: 10.2174/138161206777585274

Affiliations: 1: Cologne University Bioinformatics Center (CUBIC), Germany.

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