Chemical Research in Chinese Universities ›› 2001, Vol. 17 ›› Issue (2): 212-218.

• Articles • Previous Articles     Next Articles

Molecular Similarity Based on Super-Ball Algorithm

GUO Ming, LIU Wen-jie   

  1. Department of Basic Courses, Tarim University of Agricultural Reclamation, Alar, Xinjiang 843300, P. R. China
  • Received:2000-04-29 Online:2001-04-24 Published:2011-08-04
  • Supported by:

    Supported by the National Natural Science Foundation of China(Grant No.29767001).

Abstract: The molecular similarity of 139 organic compounds was calculated by the topologic index method, the flexible super-ball algorithm was used to scan similar molecules and structures. The results show that the properties of organic compounds estimated from this method are reliable.

Key words: Molecular similarity, Super-ball algorithm, Calculation