Two metrics in a graph theory modeling of organic chemistry

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Abstract

Two different metrics in the graph theory model of organic chemistry are defined. The chemical distance between two graphs (molecules) taken from the same family of isomeric graphs Fpq (where p is a number of vertices and q is a number of edges and loops) is based on the maximal common subgraph. The reaction distance assigned to a transformation G ⇒ G′, where G, G′ ε Fpq, is equal to the minimal number of the so-called elementary transformations that are necessary for the transformation of G onto G′. Both the suggested metrics reflect formally many known fundamental chemical rules, in particular, the principle of minimal structural change. © 1992.

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APA

Baláž, V., Kvasnička, V., & Pospíchal, J. (1992). Two metrics in a graph theory modeling of organic chemistry. Discrete Applied Mathematics, 35(1), 1–19. https://doi.org/10.1016/0166-218X(92)90292-I

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