Darstellung chemischer Strukturen für die computergestützte deduktive Lösung chemischer Probleme

Abstract

The computer assisted deductive solution of chemical problems based on a mathematical model of constitutional chemistry requires a computer oriented representation of chemical structures. The canonical numbering of a molecule is used to uniquely represent the molecule as a BE-Matrix. As an additional key to the identification of molecules the partitioned molecular formula is derived from the classes of constitutionally equivalent atoms in a molecule. The CIP-rules are examined, whether they are suitable for automatically specifying the stereochemistry of molecules. It is shown, how the canonical numbering of the atoms in a molecule can be used beyond the applicability of the CIP-rules to specify stereochemical properties. The configurational symbols largely correspond to the R,S-nomenclature generated in this manner.