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Communications in Mathematical and in Computer Chemistry / MATCH
2007, vol. 58, iss. 2, pp. 239-280
article language: English
Conference Paper
History and progress of the generation of structural formulae in chemistry and its applications
Department of Mathematics, University of Bayreuth, Germany

e-mail: kerber@uni-bayreuth.de

Abstract

After a few remarks on the history of molecular modelling we describe certain mathematical aspects of the generation of molecular structural formulae. The focus is on the automatic generation of structural formulae for the purpose of molecular structure elucidation and the examination of molecular libraries, The aim is to give a review and to point to relevant literature. We demonstrate an application in the area of quantitative structure-property/activity relationships. Then, we give a glance on ongoing research in the generation of 3D-structures (stereoisomers and conformers) and finally we mention two problems that should be solved in the near future the possible use of hypergraphs, and the generation of patent libraries.

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