๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). V. New topological indices, ordering of graphs, and recognition of graph similarity

โœ Scribed by Ovanes Mekenyan; Danail Bonchev; Alexandru T. Balaban

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
774 KB
Volume
5
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

โœฆ Synopsis

The vertex numbering obtained by application of the HOC algorithm can be converted into two sequences of numbers: If each vertex starting with vertex 1 is only counted once, the sums of numberings of adjacent vertices form sequence S, ( i = 1-N), while the sums of S, values form sequence MI ( i = 1-N). These two sequences can be used for (i) two new topological indices, and N , the latter being of extremely low degeneracy, and the former correlating with boiling points of alkanes; (ii) a criterion based on sequence S, for ordering graphs which possess the same number N of vertices; and (iii) a quantitative measure, also based on sequence S,, for appreciating the similarity or dissimilarity of pairs of graphs. Comparisons with other topological indices, ordering criteria, and similarity measures for graphs show that the newly devised procedures compare favorably with those known previously.

๐Ÿ“œ SIMILAR VOLUMES

Unique description of chemical structure
Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). III. Topological, chemical, and stereochemical coding of molecular structure
โœ Alexandru T. Balaban; Ovanes Mekenyan; Danail Bonchev ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 797 KB

A topological code is devised on the basis of the unique topological representation of the molecule described in the preceding two parts of this series.' By adding to the topological code additional chemical information on atoms and/or bonds, as well as stereochemical information, a chemical and res

Unique description of chemical structure
Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). VIII. General principles for computer implementation
โœ Nikolai Ralev; Stoyan Karabunarliev; Ovanes Mekenyan; Danail Bonchev; Alexandru ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 327 KB

The computer implementation of the HOC procedures presented in Parts I, I1 and I11 of this series is based on the module principle. It contains a main program and seventeen subroutines in Fortran IV. The system is able to provide unique atom numbering and code for all kinds of chemical compounds in

Unique description of chemical structure
Unique description of chemical structures on hierarchically ordered extended connectivities (HOC procedures). II. Mathematical proofs for the HOC algorithm
โœ Ovanes Mekenyan; Danail Bonchev; Alexandru T. Balaban ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 945 KB

The basic notions and definitions, necessary for the better understanding of Part I of this series, are presented. The mathematical proof is given for sufficiency of the various HOC procedures for vertex canonical numbering and graph orbit finding.