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

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

Volume: 12 Issue: 17

Author(s): Christoph Steinbeck, Christian Hoppe, Stefan Kuhn, Matteo Floris, Rajarshi Guha and Egon L. Willighagen

Affiliation:

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

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.

Cite this article as:

Steinbeck Christoph, Hoppe Christian, Kuhn Stefan, Floris Matteo, Guha Rajarshi and Willighagen L. Egon, Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics, Current Pharmaceutical Design 2006; 12 (17) . https://dx.doi.org/10.2174/138161206777585274