Hypergraph models of hydrocarbon molecules and their applications in computer chemistry

A new form of representing the structures of saturated hydrocarbons as hypergraphs of special kind is suggested. A vertex of such hypergraph corresponds to a carbon atom in the molecule, and a hyperedge is defined as a set of vertices corresponding to some fixed carbon atom and all carbon atoms boun...

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Main Authors: M. I. Skvortsova, I. I. Fashutdinova, N. A. Mikhailova
Formato: Artigo
Idioma:Russo
Publicado em: MIREA - Russian Technological University 2014-10-01
Colecção:Тонкие химические технологии
Assuntos:
hypergraph, graph invariants, hypergraph invariants, computer chemistry, structure–property relationships, saturated hydrocarbons.
Acesso em linha:https://www.finechem-mirea.ru/jour/article/view/445
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