Naslov
On calculation of molecular descriptors based on various graphical bond orders

Autori
Plavšić, Dejan ; Graovac, Ante

Vrsta, podvrsta i kategorija rada
Poglavlja u knjigama, znanstveni

Knjiga
QSPR/QSAR studies by molecular descriptors

Urednik/ci
Diudea, Mircea V.

Izdavač
Nova Science Publishers

Grad
New York (NY)

Godina
2001

Raspon stranica
39-61

ISBN
1-56072-859-0

Ključne riječi
molecular descriptor, graphical bond order, new algorithms

Sažetak
The X'/X descriptor for a molecular graph G was introduced by Randić as the sum of graphical bond orders X_e/X of all edges of G. A review of our recent results on various molecular descriptors X'/X is given in this chapter. We have shown that instead of calculation of all X_e/X^,s one can compute the molecular descriptor X'/X directly from structural characteristics (like number of vertices, edges and paths, valencies of vertices, the number of independent sets of edges, etc.) of G. This has been explicitly illustrated for X'/X where X stands for the connectivity index c, the total number of paths P, the hyper-Wiener number R, and the Hosoya index Z.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA