On characterization of three-dimensional structures

Abstract

Molecular descriptors currently used in structure–property–activity studies are based on molecular graphs rather than on a structure as a three-dimensional object. Here we suggest a way to amend graph-theoretic invariants with additional geometric information, thereby providing new molecular descriptors for possible use in quantitative structure–activity correlations. In the approach we assume molecular structures embedded on a regular grid. As an illustration we consider first chains of different length embedded on graphite-like lattice. Subsequently, we consider all possible conformations of hexatriene. Although the cases considered here relate to graphite-like lattice, the approach is general and applies to embedings of molecules on three-dimensional lattices, or, in general, to molecules of arbitrary spatial conformations.