Two metrics in a graph theory modeling of organic chemistry

Two metrics in a graph theory modeling of organic chemistry

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Article ID: iaor19921453
Country: Netherlands
Volume: 35
Issue: 1
Start Page Number: 1
End Page Number: 19
Publication Date: Jan 1992
Journal: Discrete Applied Mathematics
Authors: , ,
Keywords: chemistry
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 pq (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 Gª]G', where G,G'∈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 reflected formally many known fundamental chemical rules, in particular, the principle of minimal structural change.

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