Visual Chemistry: Three - Dimensional Perception of Chemical Structures

摘要

Chemical structures are being modeled y formulas which in turn may be viewed as graphs. They have to be represented pictorially in two (constitutional formulas) or three dimensions (stereochemical formulas). How to present the latter formulas is the topic of the present paper. First, however, a discussion of isomerism is necessary. Then, for quantitative structure - activity relationships (QSAR) one has to find a correspondence between chemical formulas (or the shape of chemical compounds) and numerical molecular descriptors (also called topological indices).