Symbolic Computing in the Prediction of Properties of Organic Compounds.

Abstract

A completely new approach is under development for estimating properties of chemical compounds from their molecular structure. The approach is based on viewing each compound as a hybrid of several different molecular structures. The molecular structures are generated and manipulated by symbolic computation methods. The properties to be estimated include not only physical and thermodynamic properties, but also chemical properties of compounds which, currently, can not be predicted by any method.