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

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++ 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.