Molecules in Silico: The Generation of Structural Formulae and Its Applications

Adalbert KERBER*, Reinhard LAUE, Markus MERINGER and Christoph RUCKER

Department of Mathematics, University of Bayreuth
D-95440 Bayreuth, Germany

(Received: June 30, 2004; Accepted for publication: August 19, 2004; Published on Web: September 10, 2004)

In information processing, in combinatorial chemistry, in structure elucidation, and in several other fields of chemistry, the computer-aided generation of all structures (constitutional formulae) within a defined structure space has become increasingly important. In this brief review the mathematical foundations of the classical molecular model and thus of the generation process are outlined, and the current state of structure generation as applied in software developed by the Bayreuth group is discussed.

Keywords: Molecular graphs, Structural formulae, Molecular generator, Structure elucidation, Patents in chemistry, Combinatorial libraries

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