Advances in Mathematical Chemistry and Applications

Volume: 1



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MOLGEN 5.0, A Molecular Structure Generator

Pp. 113-138 (26)

Ralf Gugisch, Adalbert Kerber, Axel Kohnert, Reinhard Laue, Markus Meringer, Christoph Rücker and Alfred Wassermann

Abstract

MOLGEN 5.x combines the efficiency of the molecular generator MOLGEN 3.5 and the flexibility of MOLGEN 4.x. To achieve this, the software was reimplemented based on a totally new concept. The most visible new features are fuzzy molecular formula input and explicit use of atom state patterns. We describe the version MOLGEN 5.0 of this new series.

Keywords:

MOLGEN, structure generation, fuzzy molecular formula, atom state pattern, molecular graph, goodlist, badlist, backtracking, diophantine equation, orderly generation, molecular libraries, connectivity isomers, constitutions, molecular structure elucidation, substructure restriction, aromaticity detection.

Affiliation:

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