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Current Pharmaceutical Design

Volume 12 Issue 17
ISSN: 1381-6128
eISSN: 1873-4286

 

   All Titles

  Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics
  pp.2111-2120 (10) Authors: Christoph Steinbeck, Christian Hoppe, Stefan Kuhn, Matteo Floris, Rajarshi Guha, Egon L. Willighagen
 
 
      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: descriptor, R character vector, LinearRegressionModel classes, 3D modelling, MOL files, NCI databank
  Affiliation: Cologne University BioinformaticsCenter (CUBIC), Germany.
 
  Key: New Content Free Content Open Access Plus Subscribed Content

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