Discrimination and ordering of chemical structures by the number of walks

The use of the number of walks for the discrimination of graphs representing chemical structures is discussed. A highly selective graph-theoretical index based on the number of walks is defined. The index values were calculated for 661 acyclic and 376 cyclic structures. The selectivity of the new index is compared to that of some of the most selective previously defined indexes. The ordering of structures induced by the value of the index is also considered.Presented in part at the 7th International Conference on Computers in Chemical Research and Education, held in Garmisch-Partenkirchen, Germany, June 10–14, 1985