Graph automorphism perception algorithms in computer-enhanced structure elucidation.
The concept of graph symmetry is explained in terms of the vertex automorphism group, which is a subgroup of the complete vertex permutation group. The automorphism group can be deduced from the automorphism partition of graph vertices. An algorithm is described which constructs the automorphism group of a graph from the automorphism vertex partitioning. The algorithm is useful especially for graphs which contain more than one vertex-partition set. Several well-known topological symmetry perception algorithms that yield automorphism partitions are compared. The comparison is favorable to the Shelley-Munk algorithm, developed in the framework of the SESAMI system for computer-enhanced structure elucidation.
Razinger
M
M
Department of Chemistry, Arizona State University, Tempe 85287-1604.
Balasubramanian
K
K
Munk
M E
ME
D000465:Algorithms; D003196:Computer Graphics; D015394:Molecular Structure; D012984:Software