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

Adalbert KERBER; Reinhard LAUE; Markus MERINGER; Christoph RUCKER

doi:10.2477/jccj.3.85

Review

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

Adalbert KERBER, Reinhard LAUE, Markus MERINGER, Christoph RUCKER

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

JOURNAL FREE ACCESS

2004 Volume 3 Issue 3 Pages 85-96

DOI https://doi.org/10.2477/jccj.3.85

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Abstract

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.

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