The Chemistry Development Kit (CDK):  An Open-Source Java Library for Chemo- and Bioinformatics

Christoph Steinbeck,*† Yongquan Han,† Stefan Kuhn,† Oliver Horlacher,‡ Edgar Luttmann,§ and Egon Willighagen#
Max-Planck-Institute of Chemical Ecology, Jena, Germany, TheraSTrat AG, Allschwil, Switzerland, Institute of Organic Chemistry, University of Paderborn, Germany, and Nijmegen, The Netherlands
J. Chem. Inf. Comput. Sci., 2003, 43 (2), pp 493–500
DOI: 10.1021/ci025584y
Publication Date (Web): February 11, 2003
Copyright © 2003 American Chemical Society
*

 Corresponding author present address:  Cologne University Bioinformatics Center (CUBIC), Cologne, Germany. Phone:  +49 (0)221 470 7426; fax:  +49 (0)221 470 5092; e-mail:  c.steinbeck@uni-koeln.de.

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†

 Max-Planck-Institute of Chemical Ecology.

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‡

 TheraSTrat AG.

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§

 University of Paderborn.

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#

 Nijmegen.

Abstract

The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemo- and Bioinformatics. Its architecture and capabilities as well as the development as an open-source project by a team of international collaborators from academic and industrial institutions is described. The CDK provides methods for many 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. Application scenarios as well as access information for interested users and potential contributors are given.

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History

  • Published In Issue March 24, 2003
  • Received August 17, 2002

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