Semisimilarity of molecular bodies: Scaling–nesting similarity measures

A simple, new technique for the evaluation of the similarity of molecular shapes is presented. The concept of semisimilarity (asymmetric similarity) is applied within the topological–geometrical framework of scaling–nesting similarity measures of molecules. The practical application of these similarity measures is illustrated by the examples of the three‐dimensional formal bodies of electronic charge densities of a set of simple molecules.