Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics

Curr Pharm Des. 2006;12(17):2111-20. doi: 10.2174/138161206777585274.


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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Computational Biology / trends*
  • Database Management Systems*
  • Databases, Protein*
  • Internet*
  • Libraries*
  • Models, Molecular
  • Molecular Structure
  • Pharmaceutical Preparations / chemistry
  • Programming Languages
  • Protein Conformation
  • Proteins / chemistry
  • Quantitative Structure-Activity Relationship
  • Software Design*
  • User-Computer Interface


  • Pharmaceutical Preparations
  • Proteins