THE DETOUR MATRIX IN CHEMISTRY

Authors
TRINAJSTIC N NIKOLIC S LUCIC B AMIC D MIHALIC Z
Citation
N. Trinajstic et al., THE DETOUR MATRIX IN CHEMISTRY, Journal of chemical information and computer sciences, 37(4), 1997, pp. 631-638
Citations number
36
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
37
Issue
4
Year of publication
1997
Pages
631 - 638
Database
ISI
SICI code
0095-2338(1997)37:4<631:TDMIC>2.0.ZU;2-Z
Abstract
The detour matrix of a (chemical) graph is defined. The detour matrix is also defined for weighted graphs. A novel method of computing the d etour matrix is introduced. Some properties of the detour matrix and t he distance matrix are compared. The invariants of the detour matrix ( detour polynomial, detour spectrum, and detour index) are discussed, a nd several methods for computing these quantities are presented. The u se of the detour index is analyzed and compared to the application of the Wiener number in the structure-boiling point modeling.