Complexity of molecules

Citation
S. Nikolic et al., Complexity of molecules, J CHEM INF, 40(4), 2000, pp. 920-926
Citations number
60
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN journal
00952338 → ACNP
Volume
40
Issue
4
Year of publication
2000
Pages
920 - 926
Database
ISI
SICI code
0095-2338(200007/08)40:4<920:COM>2.0.ZU;2-W
Abstract
Several currently used measures of the complexity of molecules, such as, fo r example, those by Bertz and Randic or those based on the number of spanni ng trees, are briefly reviewed. We also proposed as complexity measures the sum of vertex-weights and the sum of edge-weights and their variants relat ed to partition of vertex-weights and edge-weights into classes by their nu merical values. The vertex-weights considered are the squares of the vertex -degrees, and the edge-weights are products of vertex-degrees making up the edges. Comparison is made between considered complexity measures for selec ted molecular graphs. All considered indices increase with increasing size and cyclicity and most with increasing branching. However, they differ rega rding the influence of symmetry.