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Lookup NU author(s): Vladimir Sykora,
Professor David Leahy
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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.
Author(s): Sykora VJ, Leahy DE
Publication type: Article
Publication status: Published
Journal: Journal of Chemical Information and Modeling
ISSN (print): 1549-9596
ISSN (electronic): 1549-960X
Publisher: American Chemical Society
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