Walk Counts, Labyrinthicity, and Complexity of Acyclic and Cyclic Graphs and Molecules

Abstract

It is demonstrated how the complexity of a (molecular) graph can be quantified in terms of the walk counts, extremely easily obtained graph invariants that depend on size, branching, cyclicity, and edge and vertex weights (unsaturation, heteroatoms). The influence of symmetry is easily accounted for. The term labyrinthicity is proposed for what is measured by walk counts alone, neglecting symmetry. The total walk count and recently advanced measures of labyrinthicity or complexity are compared with respect to the ordering of structures and to the computational effort required to obtain numerical values.