lnformation theory, atoms in molecules, and molecular similarity

摘要

Using information theory. it is argued that from among possible definitions of what an atom is when it is in a molecule. a particular one merits special attention. Namely, it is the atom defined by the "stockholders partitioning" of a molecule invented by Hirshfeld [(1977) Theor Chim. Acta 44, 129]. The theoretical tool used is the minimum entropy deficiency principle (minimum missing informa- tion principle) of Kullback and Liebler [(1951) Ann. Math. Stat 22, 79]. A corresponding analysis is given of the problem of assessing similarity between molecules or pieces of molecules.