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.

[1]  K. Balasubramanian Symmetry Groups of Chemical Graphs , 1982 .

[2]  Jerry Ray Dias,et al.  Chemical Applications of Graph Theory , 1992 .

[3]  Charles L. Wilkins,et al.  Computer perception of topological symmetry via canonical numbering of atoms , 1981, J. Chem. Inf. Comput. Sci..

[4]  Xiaoyu Liu,et al.  Computer-assisted graph-theoretical construction of 13C NMR signal and intensity patterns , 1990 .

[5]  Derek G. Corneil,et al.  The graph isomorphism disease , 1977, J. Graph Theory.

[6]  A. Balaban,et al.  Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). I. Algorithms for finding graph orbits and canonical numbering of atoms , 1985 .

[7]  Alexander M. Moore,et al.  A Line-Formula Chemical Notation. , 1955 .

[8]  Milan Randic,et al.  On Canonical Numbering of Atoms in a Molecule and Graph Isomorphism , 1977, J. Chem. Inf. Comput. Sci..

[9]  L. Hall,et al.  Molecular connectivity in chemistry and drug research , 1976 .

[10]  Xiaoyu Liu,et al.  Computational techniques for vertex partitioning of graphs , 1990, J. Chem. Inf. Comput. Sci..

[11]  H. L. Morgan The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service. , 1965 .

[12]  A. Balaban Chemical applications of graph theory , 1976 .

[13]  W. T. Wipke,et al.  Stereochemically unique naming algorithm , 1974 .

[14]  Morton E. Munk,et al.  Graph automorphism perception algorithms in computer-enhanced structure elucidation , 1993, J. Chem. Inf. Comput. Sci..

[15]  K. Balasubramanian Applications of Combinatorics and Graph Theory to Spectroscopy and Quantum Chemistry , 1985 .