Abstract
The concept of a reaction network, initially suggested by Ugi and coworkers, in the framework of the graph-theoretical model of organic chemistry is elaborated. The reaction network for a pair of isomeric educt molecular (G E) and product molecular graphs (G P) is determined as an oriented graph. Its edge, beginning at a graph-vertexG i −1 and ending at a graph-vertexG i , corresponds to a feasible transformation (chemical reaction) constrained by a condition of descending chemical distance from the product graphG P, i.e.CD(G i −1,G P) >CD(G i ,G P). In the reaction network, an oriented path which begins at GE and ends atG P corresponds to the decomposition of the overall transformationG E ⇒G P into a sequence of “elementary” transformationsG 0 =G E ⇒G 1 ⇒G 2 ... ⇒G i−1 ⇒G i =G P that may be assigned to intermediates of the overall transformation.
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Kvasnička, V., Pospíchal, J. Graph-theoretical interpretation of Ugi's concept of the reaction network. J Math Chem 5, 309–322 (1990). https://doi.org/10.1007/BF01164854
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DOI: https://doi.org/10.1007/BF01164854