On calculation of molecular descriptors based on various graphical bond orders
Dejan Plavšić, Ante Graovac · 2001
The X'/X descriptor for a molecular graph G was introduced by Randic 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.