On calculation of molecular descriptors based on various graphical bond orders (CROSBI ID 26460)
Prilog u knjizi | izvorni znanstveni rad
Podaci o odgovornosti
Plavšić, Dejan ; Graovac, Ante
engleski
On calculation of molecular descriptors based on various graphical bond orders
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.
molecular descriptor, graphical bond order, new algorithms
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Podaci o prilogu
39-61-x.
objavljeno
Podaci o knjizi
QSPR/QSAR studies by molecular descriptors
Diudea, Mircea V.
New York (NY): Nova Science Publishers
2001.
1-56072-859-0