Principles of the Generation of Constitutional and Configurational Isomers

Abstract

In the automatization of molecular structure elucidation, generators for constitutional and configurational isomers are indispensable tools. Sophisticated computer programs of this kind are based on a mathematical theory of the construction of discrete structures. First, we will describe the basic principles for the generation of constitutional isomers, starting with the notions of group actions and ending up with recent improvements with respect to hybridization constraints. The second part is devoted to the generation of all configurational isomers to a given structural isomer. The underlying mathematical concepts as well as the techniques for computing spatial realizations are discussed. The outlined theory is implemented in the program system MOLGEN, which provides a fast and efficient tool for structure elucidation, running under DOS, MS-Windows, OS/2, and SUN-Solaris.