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Chemical Descriptors Library (CDL): A generic, open source software library for chemical informatics

Lookup NU author(s): Vladimir Sykora, Professor David Leahy

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Abstract

In this article the Chemical Descriptors Library (CDL), a generic, Open Source software library for chemical informatics is introduced. The library is written using standard-compliant C++ pro.-ramming language. The CDL provides a generic interface for traversing the Structure of a molecular graph and accessing its properties. As a result, the software offers flexibility, reusability. and maintainability. This interface has been used to develop several chemical informatics algorithms, including Molecular text format parsers and writers. Substructure, pharmacophore. and atom type fingerprints and both common Substructure search and SMARTS search. The algorithms are described and evaluated on 3 data sets comprising 1000, 50000. and 100000 small molecules. respectively. The properties of the al-orithins in terms of complexity analysis and processing times are presented and discussed.

Publication metadata

Author(s): Sykora VJ, Leahy DE

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Information and Modeling

Year: 2008

Volume: 48

Issue: 10

Pages: 1931-1942

ISSN (print): 1549-9596

ISSN (electronic): 1549-960X

Publisher: American Chemical Society

URL: http://dx.doi.org/10.1021/6800135h

DOI: 10.1021/6800135h

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