Curr Pharm Des. 2006;12(17):2111-20.

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 EL.

Source

Cologne University Bioinformatics Center (CUBIC), Germany. c.steinbeck@uni-koeln.de

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.

PMID:: 16796559; [PubMed - indexed for MEDLINE]

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