Unique description of chemical structures based on hierarchically ordered extended connectivities. VII. Condensed benzenoid hydrocarbons and their 1H NMR chemical shifts
โ Scribed by Ovanes Mekenyan; Alexandru T Balaban; Danail Bonchev
- Publisher
- Elsevier Science
- Year
- 1985
- Weight
- 702 KB
- Volume
- 63
- Category
- Article
- ISSN
- 0022-2364
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๐ SIMILAR VOLUMES
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
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
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.
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-