A simple algorithm for unique representation of chemical structures-cyclic/acyclic functionalized achiral molecules.
An algorithm, based on "vertex priority values" has been proposed to uniquely sequence and represent connectivity matrices of chemical structures of cyclic/acyclic functionalized achiral hydrocarbons and their derivatives. In this method, "vertex priority values" have been assigned in terms of atomic weights, subgraph lengths, loops, and heteroatom contents. Subsequently, the terminal vertices have been considered upon completing the sequencing of the core vertices. This approach provides a multilayered connectivity graph, which can be put to use in comparing two or more structures or parts thereof for any given purpose. Furthermore, the basic vertex connection tables generated here are useful in the computation of characteristic matrices/topological indices and automorphism groups and in storing, sorting, and retrieving chemical structures from databases.
Prabhakar
Yenamandra S
YS
Medicinal and Process Chemistry Division, Central Drug Research Institute, Lucknow, India.
Balasubramanian
Krishnan
K