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2000
Volume 12, Issue 17
  • ISSN: 1381-6128
  • E-ISSN: 1873-4286

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.

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/content/journals/cpd/10.2174/138161206777585274
2006-06-01
2025-05-03
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