Chemical graph theory

Chemical graph theory is a branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena. The pioneers of the chemical graph theory are Alexandru Balaban, Ivan Gutman, Haruo Hosoya, and Nenad Trinajstić. In 1988 it was reported that several hundred researchers work in this area producing about 500 articles annually. A number of monographs have been written in the area, including the two-volume comprehensive text by Trinajstic, Chemical Graph Theory, that summarized the field up to mid-1980s.

The adherents of the theory maintain that the properties of a chemical graph, i.e., a graph-theoretical representation of a molecule gives valuable insights into the chemical phenomena. The opponents contend that graphs play only a fringe role in chemical research.