Differential molecular connectivity in data-base fragment searching.
A general scheme is described in which molecular fragments are coded from molecular connectivity values. Specifically a fragment is described by the difference between a simple connectivity index of a certain order and the valence connectivity index of the same order. This numerical value is then used to search for that particular fragment among stored fragment values associated with a molecular connectivity calculation. Examples illustrate the method.
Kier
L B
LB
Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond 23298.
Hall
L H
LH
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D007256:Information Systems; D008968:Molecular Conformation