论文信息 - Algorithm for computer perception of topological symmetry

Algorithm for computer perception of topological symmetry

For the exhaustive and irredundant generation of candidate structures in ESESOC (Expert System for the Elucidation of the Structures of Organic Compounds), a new algorithm for computer perception of topological equivalence classes of the nodes (non-hydrogen atoms) in molecular graphs or partial structures was developed. Two new matrices, node matrix (N) and bond matrix (B), are devised. A new graph invariant, the weight of the node, is suggested for characterizing the symmetry.

Chang-Yu Hu | Lu Xu

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