Naslov
Calculation of molecular descriptors based on various graphical bond orders

Autori
Graovac, Ante ; Plavšić, Dejan

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Kemometria ´99 Szeged / Rájko, Róbert ; Héberger, Károly - Segedin : Magyar Tudományos Akadémia, 1999, 29-29

Skup
Kemometria ´99

Mjesto i datum
Szeged, Mađarska, 17.10.1999. - 19.10.1999

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
molecular descriptor

Sažetak
A review of our recent results on various molecular X'/H descriptors will be presented. The X'/X descriptor of a molecular graph G was introduced by Randic as the sum of graphical bond orders X(e)/X over all edges of G. 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 verticles , edges and paths, valencies of verticles, the number of independent sets of edges, etc., of G. This has been explicity proven for X'/X where X stands for the connectivity index chi, the total number of paths P, the hyper-Wiener number R, and the Hosoya index Z.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA