APPLICATIONS OF ARTIFICIAL INTELLIGENCE FOR CHEMICAL INFERENCE .29. EXHAUSTIVE GENERATION OF STEREOISOMERS FOR STRUCTURE ELUCIDATION

An algorithm and its implementation as a computer program are described that, for the first time, permit the enumeration and construction of all possible distinct stereoisomers consistent with a given empirical formula. The algorithm finds the stereocenters in a chemical structure, takes full account of any symmetry, and produces the stereoisomers with cis/trans and R/S designations along with a canonical (unique) name. Examples of its use and a discussion of potential applications are given. © 1979, American Chemical Society. All rights reserved.