物理化学学报 >> 1998, Vol. 14 >> Issue (08): 676-681.doi: 10.3866/PKU.WHXB19980802

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对无环分子编码的一个新方法：CMP法

何险峰, 周家驹   

  1. 中国科学院化工冶金研究所，计算机化学开放实验室，北京 100080
  • 收稿日期:1998-04-10 修回日期:1998-05-26 发布日期:1998-08-15
  • 通讯作者:

A New Method to Code Non-circle Molecules: CMP Algorithm

He Xian-Feng, Zhou Jia-Ju   

  1. Laboratory of Computer Chemistry,the Institute of Chemical Metallurgy,Chinese Academy Sciences,Beijing 100080
  • Received:1998-04-10 Revised:1998-05-26 Published:1998-08-15
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关键词: 拓扑指数, 联接矩阵

Abstract:

By the use of ordering-tree and connectivity matrix, a new algorithm to code non-circle molecules, called connectivity matrix polynomial (CMP) algorithm, is developed. The algorithm can not only differentiate asymmetrical atoms. but also make the two-direction mapping between codes and non-circle molecular structures. That is, from the molecular structure, a unique code can be obtained, and from the unique code, the specific molecular structure can be derived

Key words: Topological index, Connectivity matrix