Graph automorphism perception algorithms in computer-enhanced structure elucidation.

M Razinger; K Balasubramanian; M E Munk

doi:10.1021/ci00012a003

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Graph automorphism perception algorithms in computer-enhanced structure elucidation.

M Razinger·K Balasubramanian·M E Munk

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Abstract

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.

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Algorithms Computer Graphics Molecular Structure Software Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, P.H.S.

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M Razinger, K Balasubramanian, M E Munk. Graph automorphism perception algorithms in computer-enhanced structure elucidation.. https://doi.org/10.1021/ci00012a003

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