MOLGEN 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 Further Publications: http://molgen.de/?src=documents/publications Standard Articles 1 Publication describing the Software, including 1 Publication in zbMATH Year MOLGEN - a computer algebra system for the construction of molecular graphs. (MOLGEN, ein Computeralgebra-System für die Konstruktion molekularer Graphen.) Zbl 0770.92025Grund, R.; Kerber, A.; Laue, R. 1992 all top 5 Cited by 28 Authors 12 Kerber, Adalbert 10 Laue, Reinhard 5 Meringer, Markus 4 Brinkmann, Gunnar 3 Grund, Roland 3 Rücker, Christoph 3 Wieland, Thomas 2 Grüner, Thomas 2 Hansen, Pierre 1 Balaban, Alexandru T. 1 Bangov, Ivan P. 1 Benecke, Christof 1 Caporossi, Gilles 1 Deng, Kecai 1 Gugisch, Ralf 1 Gutman, Ivan M. 1 Hässelbarth, Werner 1 Hohberger, R. 1 Lukovits, István 1 Mateva, Zlatka Teneva 1 Mélot, Hadrien 1 Neubüser, Joachim 1 Pisanski, Tomaž 1 Qian, Jianguo 1 Rodríguez-Velazquez, Juan Alberto 1 Schymanski, Emma 1 Steffen, Eckhard 1 Van Cleemput, Nicolas all top 5 Cited in 11 Serials 3 Match 3 Journal of Mathematical Chemistry 2 Discrete Applied Mathematics 2 MATCH - Communications in Mathematical and in Computer Chemistry 1 Discrete Mathematics 1 Theoretical Computer Science 1 Journal of Algorithms 1 Acta Applicandae Mathematicae 1 Linear Algebra and its Applications 1 Séminaire Lotharingien de Combinatoire 1 Serdica Journal of Computing all top 5 Cited in 10 Fields 20 Combinatorics (05-XX) 17 Biology and other natural sciences (92-XX) 6 Computer science (68-XX) 2 History and biography (01-XX) 2 Operations research, mathematical programming (90-XX) 2 Information and communication theory, circuits (94-XX) 1 General and overarching topics; collections (00-XX) 1 Linear and multilinear algebra; matrix theory (15-XX) 1 Group theory and generalizations (20-XX) 1 Convex and discrete geometry (52-XX) Citations by Year