swMATH ID: 586
Software Authors: Grund, R.; Kerber, A.; Laue, R.
Description: Due to a detailed description of the underlying mathematical concepts and many illustrating examples the paper is well understandable, also for a non-expert. Following the traditional lines of considering homomorphic images of groups and double cosets of groups operating on sets, new methods for colouring orbits and determining automorphism groups are presented in order to construct all connected multigraphs with given degrees of vertices and forbidden or prescribed sets of subgraphs (algorithm MOLGEN).par The algorithm relies on algebraic methods rather than combinatorial considerations and allows to construct molecular graphs with given properties of considerable size and complexity, as the numerical results presented in the paper show. Thus, with MOLGEN, there is available a new successful expert system for the structural analysis of chemical compounds. Computer algebra system (CAS).
Homepage: http://molgen.de/?src=documents/molgen3.html
Keywords: isomerizm; algorithm MOLGEN; homomorphic images of groups; double cosets of groups; colouring orbits; automorphism groups; connected multigraphs; molecular graphs; expert system; structural analysis of chemical compounds
Related Software: nauty; GAP; DRAGON; ISOMERS; Maple; snarkhunter; DENDRAL; Refiner; MOLGEN-QSPR; Excel; AutoGraphiX; GRAFFITI; GRAPE; daVinci; GRAPH; Grappa; GraphBase; INGRID; Matlab; Mathematica
Cited in: 26 Publications
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