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Calculation of molecular descriptors based on various graphical bond orders (CROSBI ID 472390)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Graovac, Ante ; Plavšić, Dejan Calculation of molecular descriptors based on various graphical bond orders // Kemometria ´99 Szeged / Rájko, Róbert ; Héberger, Károly (ur.). Segedin: Magyar Tudományos Akadémia, 1999. str. 29-29-x

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.

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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

Povezanost rada

Kemija