The Similarity of Graphs and Molecules
Steven H. Bertz, William C. Herndon · ACS symposium series · 1986
A new definition of molecular similarity is presented, based upon the similarity of the corresponding molecular graphs. First, all of the subgraphs of the molecular graph are listed, and then various similarity indices are derived from the numbers of subgraphs. One of these compares favorably with the standard distance measures of sequence comparison. Measurement of similarity provides a new way to measure molecular complexity, as long as the most (or least) complex member of a set of molecules can be identified.