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Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). III. Topological, chemical, and stereochemical coding of molecular structure

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

Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
797 KB
Volume
6
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

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 respectively stereochemical code (SHOC) are also constructed. The advantages of the new linear codes are that they are convention-free codes, preserving the symmetry of molecular graph, and easily implemented either manually or by means of computer programs. By concentrating all topological, chemical, and stereochemical information, our code (SHOC) is more compact and more general than the codes based on several separate lists.

๐Ÿ“œ SIMILAR VOLUMES

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.

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 based on hierarchically ordered extended connectivities (HOC procedures). V. New topological indices, ordering of graphs, and recognition of graph similarity
โœ Ovanes Mekenyan; Danail Bonchev; Alexandru T. Balaban ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 774 KB

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-