Recent developments of the Chemistry Development Kit (CDK) - an open-source Java library for chemo- and bioinformatics. Steinbeck, C., Hoppe, C., Kuhn, S., Floris, M., Guha, R., & Willighagen, E. L Curr Pharm Des, 12(17):2111–2120, 2006.
abstract   bibtex   
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.
@Article{steinbeck06recent,
  author    = {Christoph Steinbeck and Christian Hoppe and Stefan Kuhn and Matteo Floris and Rajarshi Guha and Egon L Willighagen},
  title     = {Recent developments of the {Chemistry Development Kit ({CD}K)} - an open-source {Java} library for chemo- and bioinformatics.},
  journal   = {Curr Pharm Des},
  year      = {2006},
  volume    = {12},
  number    = {17},
  pages     = {2111--2120},
  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.},
  keywords  = {metabolite ms},
  owner     = {rasche},
  pmid      = {16796559},
  timestamp = {2011.09.19},
}
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