Information theory, atoms in molecules, and molecular similarity
Year: 2000
Type: article
Abstract: 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 information 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.
Authors: Roman F. Nalewajski, Robert G. Parr
Language: English
Subfield: Discrete Mathematics and Combinatorics
Field: Mathematics
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1979907385