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