Development of a Three-Dimensional Substructure Search Program for Organic Molecules
Hiroaki Kato, Yoshimasa Takahashi · Bulletin of the Chemical Society of Japan · 1997
Abstract A computer program, called SS3D, has been developed for the three-dimensional substructure searching of organic molecular structures. Our approach is based on a clique-finding algorithm that compares chemical graphs containing edges labelled with inter-atomic distances. The program allows one to specify some allowance of the distance for the geometrical matching of 3D-substructures; it also allows one to define some constraints for the query substructure or for the geometrical pattern to be used in the search. The details concerning the program are discussed and several illustrative examples are given.