Acta Chimica Sinica ›› 1996, Vol. 54 ›› Issue (7): 654-660. Previous Articles     Next Articles

Original Articles

计算机自动识别拓扑等价性方法研究

胡昌玉;许禄   

  1. 中国科学院长春应用化学研究所;中国科学院应用谱学开放实验室
  • 发布日期:1996-07-15

Study on computer perception of topological symmetry

HU CHANGYU;XU LU   

  • Published:1996-07-15

A new algorithm for computer perception of topological symmetry is proposed. A node library containing various kinds of nodes is built, and the index number of the library is used as initial atom class identifier (CI) to discriminate the different types of non-hydrogen atoms. The path index (PI) and ringindex (RI) are calculated from the CI, and the global topological enviroment is defined as the sum of PIs and RIs. The topological symmetry can be detected by the iterative calculation of the global topological enviroment.

Key words: TOPOLOGY, OMPUTER RECOGNITION

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