Graph Theory Applications in Chemical Indices Computation

Chemical compounds and drugs are often modeled as graphs where each vertex represents an atom of molecule and covalent bounds between atoms are represented by edges between the corresponding vertices. This graph derived from a chemical compounds is often called its molecular graph and can be different structures. An indicator defined over this molecular graph has been shown to be strongly correlated to various chemical properties of the compounds. In this paper, we determine the several important indices of some common appeared molecular graphs in chemical engineering.

Bo Peng is a researcher in School of Information Science and Technology, Yunnan Normal University.