Abstract
A graph-theoretical model of organic chemistry is proposed. The main idea behind this model is a molecular graph in the form of a multigraph with loops; its vertices are evaluated by vertex labels (atomic symbols). The chemical distance between two graphs from the same family of isomeric graphs is based on the maximal common subgraph. The produced reaction graph is composed of the minimal number of edges and/or loops. The reaction distance assigned to the chemical transformationG1 →G2 is equal to the minimal number of the so-called elementary transformations that are necessary for the transformation ofG1 intoG2 Because these metrics are not “isometric”, the resulting reaction graphs may depend on the metric used.
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