Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (6): 880.

• Articles • Previous Articles     Next Articles

Code for Chemical Environment and Computation of Molecular Similarity

YANG Jia-An, XU Lu   

  1. Changchun Institute of Applied Chemistry, Academia Sinica, Changchun, 130022
  • Received:1996-06-03 Online:1997-06-24 Published:1997-06-24

Abstract: Anew code for chemical environment and an empirical mathematical pattern Sam on computation of molecular similarity were suggested. Seven molecules which referred to as the probe compounds and the nearest neighbors of each probe structure were determined by the methods of Sam and Tanimoto. The results show an intuitive notion of chemical similari-ty.

Key words: Molecular similarity, Code for chemical environment, Mathematics model

TrendMD: