Recent developments of the Chemistry Development Kit (CDK) - An open-source Java library for chemo- and bioinformatics

Christoph Steinbeck*, C Hoppe, S Kuhn, M Floris, Rajarshi Guha, EL Willighagen

*Corresponding author for this work

Research output: Contribution to journal(Systematic) Review article peer-review

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.

Original languageEnglish
Pages (from-to)2111-2120
Number of pages10
JournalCurrent Pharmaceutical Design
Volume12
Issue number17
DOIs
Publication statusPublished - 2006
Externally publishedYes

Keywords

  • ASSISTED STRUCTURE ELUCIDATION
  • WORLD-WIDE-WEB
  • CHEMICAL MARKUP
  • MOLECULAR GRAPHS
  • SHAPE INDEX
  • PREDICTION
  • XML
  • CLASSIFICATION
  • IDENTIFICATION
  • DESCRIPTORS

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