Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (08): 676-681.doi: 10.3866/PKU.WHXB19980802

• Communication • Previous Articles     Next Articles

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
  • Contact: Zhou Jia-Ju

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