化学
对称(几何)
算法
感知
拓扑(电路)
理论物理学
组合数学
几何学
心理学
神经科学
物理
计算机科学
数学
标识
DOI:10.1016/0003-2670(94)80342-0
摘要
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.
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