A method for the machine detection of near equivalence of major substructures in a molecule

Malcolm Bersohn; Shizuo Fujiwara; Yuzuru Fujiwara

doi:10.1002/jcc.540070205

A method for the machine detection of near equivalence of major substructures in a molecule

J Comput Chem. 1986 Apr;7(2):129-139. doi: 10.1002/jcc.540070205.

Authors

Malcolm Bersohn¹, Shizuo Fujiwara², Yuzuru Fujiwara³

Affiliations

¹ Department of Chemistry, University of Toronto, Toronto, Canada M5S 1A1.
² Department of Chemistry, Chiba University, 1-33, Yayoi-cho, Chiba-city, 280, Japan.
³ Department of Electronics and Information Science, Tsukuba University, Niharigun, Ibaraki 300-31, Japan.

PMID: 29160583
DOI: 10.1002/jcc.540070205

Abstract

The use of the concept of near equivalence of substructures in a computer program concerned with organic synthesis requires a concrete definition of «nearness» and an efficient method for implementing the concept. Such a method has been devised and its use is described and examples are given.