SYMMETRY-AIDED COMPUTATION OF THE DETOUR MATRIX AND THE DETOUR INDEX

A computer program for calculating the graph-theoretical detour matrix is introduced, which uses the topological symmetry of a graph to mini mize path-tracing. The high performance of the program allows one to t reat graphs of the complexity of fullerenes (e.g., C-60) A more logica l definition of the detour matrix and the detour index omega than is p resently in use is proposed. Index omega is probed as a descriptor for boiling points of acyclic and cyclic alkanes. The detour index in com bination with the Wiener index W is more useful than Hosoya's Z index for regression of the boiling points of a large sample of compounds co ntaining all acyclic and cyclic alkanes with known boiling points from methane up to polycyclic octanes.