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On the Application of the Combinatorial Theory of Solvability to the Analysis of Chemographs. Part 1: Fundamentals of Modern Chemical Bonding Theory and the Concept of the Chemographстатья
Статья опубликована в журнале из списка RSCI Web of Science
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 4 декабря 2016 г.
- Авторы: Torshin I.Yu, Rudakov K.V.
- Журнал: Pattern Recognition and Image Analysis: Advances in Mathematical Theory and Applications
- Том: 24
- Номер: 1
- Год издания: 2014
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 11
- Последняя страница: 23
- DOI: 10.1134/S1054661814010209
- Аннотация: The combinatorial theory of solvability, which stems from the algebraic approach to recognition problems, is a modern tool for studying feature descriptions of objects. In this paper, we formulate the basics of a formalism for applying methods of combinatorial theory of solvability to applications of graph theory in chemoinformatics. In the first part of the paper it is shown that, in light of the fundamental physicochemical features of the molecular structure, in order to describe the chemical structure of molecules it is appropriate to introduce a special concept of a ¿-graph (chemograph): a special kind of a labeled graph. The fundamental properties of chemographs are considered, and special types of labeling of ¿-subgraphs are introduced: ¿-chains (chains of labeled vertices) and ¿-nodes (subgraphs of the neighborhoods of labeled vertices). An axiomatic is suggested for introducing chemograph labeling functions on the basis of the fundamental postulates of chemical bonding theory. The basics of a theoretical apparatus for representing chemographs as labeling sets are presented.
- Добавил в систему: Рудаков Константин Владимирович