A Simple Algorithm to Unique Representation of Chemical Structure - Cyclic/ Acyclic Functionalized Non-Chiral Hydrocarbons
Yenamandra S. Prabhakar · 2003
Motivation. Unique representation of adjacency matrix of a labeled chemical structure, a graph, is of great importance in the formation of various characteristic matrices based on the vertex connectivities. It finds application in places where two or more structures or parts thereof are to be compared and evaluated for any given purpose. Method. An algorithm, based on the vertex connectivity values, atomic weights, subgraph lengths, loops, heteroatom content, etc. has been developed to uniquely sequence and represent connectivity matrix of chemical structure of cyclic/ acyclic fictionalized non-chiral hydrocarbons. In this the terminal vertices are considered separately after completing the sequencing of the core vertices. Results. The proposed algorithm uniquely sequences a given chemical structure according to the vertex priority. Also, this sequencing procedure generates traditional connection table of the chemical graph. This approach provides a kind of multilayered connectivity graphs which can be put to use in comparing two or more structures or parts thereof for any given purpose. Conclusions. The present algorithm may serve multipurpose utilities such as examination of the terminal and core vertices of given chemical graphs, in the formation of connectional tables, computation of characteristic matrices/ topological indices and in storing, sorting and retrieving of chemical structures and databases.