The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics

Christoph Steinbeck*, YQ Han, S Kuhn, O Horlacher, E Luttmann, E Willighagen

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

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.

Original languageEnglish
Pages (from-to)493-500
Number of pages8
JournalJournal of Chemical Information and Computer Sciences
Volume43
Issue number2
DOIs
Publication statusPublished - 2003
Externally publishedYes
Event6th International Conference on Chemical Structures - Noordwijkerhout, Netherlands
Duration: 1 Jun 2002 → …

Keywords

  • CHEMICAL INFORMATION
  • RING PERCEPTION
  • WEB
  • GENERATION
  • ALGORITHM
  • SEARCH
  • MARKUP
  • SYSTEM
  • SMILES
  • XML

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