Chemical Descriptors Library (CDL): a generic, open source software library for chemical informatics.
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++ programming 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 algorithms in terms of complexity analysis and processing times are presented and discussed.
Sykora
Vladimir J
VJ
Northern Institute for Cancer Research, Newcastle University, Newcastle Upon Tyne, U.K. Vladimir.Sykora@newcastle.ac.uk
Leahy
David E
DE
D000465:Algorithms; D002621:Chemistry / Q000295:instrumentation*; D019992:Databases as Topic; D048088:Informatics; D010600:Pharmacology; D011381:Programming Languages; D012984:Software; D013358:Subject Headings