期刊
CURRENT PHARMACEUTICAL DESIGN
卷 12, 期 17, 页码 2111-2120出版社
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/138161206777585274
关键词
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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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