Calculation of molecular descriptors based on various graphical bond orders (CROSBI ID 472390)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Graovac, Ante ; Plavšić, Dejan
engleski
Calculation of molecular descriptors based on various graphical bond orders
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.
molecular descriptor
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Podaci o prilogu
29-29-x.
1999.
nije evidentirano
objavljeno
Podaci o matičnoj publikaciji
Kemometria ´99 Szeged
Rájko, Róbert ; Héberger, Károly
Segedin: Magyar Tudományos Akadémia
Podaci o skupu
Kemometria ´99
predavanje
17.10.1999-19.10.1999
Szeged, Mađarska