Automorphism group algorithm in computer-aided structure elucidation

It is necessary to generate automorphism group of chemical graph in computer-aided structure eluciation. In this paper, an algorithm is developed by all-path topological symmetry algorithm to build automorphism group of chemical graph. A comparison of several topological symmetry algorithm reveals that all-path algorthm can yield correct of class of chemical graph. It lays a foundation for ESESOC system for computer-aided structure elucidation.