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Current Pharmaceutical Design

Editor-in-Chief

ISSN (Print): 1381-6128
ISSN (Online): 1873-4286

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

Volume 12 , Issue 17 , 2006

Page: [2111 - 2120] Pages: 10

DOI: 10.2174/138161206777585274

Price: $65

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


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