YET ANOTHER REPRESENTATION OF MOLECULAR-STRUCTURE

A representation of molecular structure has been devised for application in computer-assisted synthesis design systems and chemical information storage and retrieval systems. It takes into account constitution, configuration, and conformation. Constitution is described in terms of unshared valence electrons and ''bonding systems''. The latter comprise all pairwise bonding relations between the atoms of a chemical structure. Bonding relations arising from both valence electron sharing and electrostatic interaction are accounted for. Stereochemistry is treated on an ''approximate-geometrical'' level: Instead of exact bond angles and lengths only the relative spatial arrangement of atoms is taken into consideration. Thus, our molecular structure representation can be regarded as the computer-oriented counterpart of the graphical representation via structural formulas.