REACCS IN THE CHEMICAL DEVELOPMENT ENVIRONMENT .3. GRAPHICALLY NONEQUIVALENT REPRESENTATIONS OF MOLECULES AND REACTIONS

The utility of a chemical database management system can be dependent upon the consistent use of molecular and reaction representations within the database. Graphically nonequivalent molecular representations of equivalent chemicals or mixtures of isomers may be registered using REACCS. It is also possible to register graphically nonequivalent reaction representations using REACCS. The registration of nonequivalent representations is allowed even when duplicate registration of the same molecule is not allowed. Differences between common stereochemical conventions and the conventions used by REACCS are discussed. Methods that may be used to minimize registration of data under nonequivalent representations of both molecules and reactions are presented. © 1990, American Chemical Society. All rights reserved.