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On calculation of molecular descriptors based on various graphical bond orders (CROSBI ID 26460)

Prilog u knjizi | izvorni znanstveni rad

Plavšić, Dejan ; Graovac, Ante On calculation of molecular descriptors based on various graphical bond orders // QSPR/QSAR studies by molecular descriptors / Diudea, Mircea V. (ur.). New York (NY): Nova Science Publishers, 2001. str. 39-61-x

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

Povezanost rada

Kemija