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
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.