Reaction graphs and a construction of reaction networks |
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Authors: | Jiří Pospíchal Vladimír Kvasnička |
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Affiliation: | (1) Department of Mathematics, Slovak Technical University, CS-81237 Bratislava, Czechoslovakia |
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Abstract: | Summary A general definition of reaction graphs is presented. For a pair of isomeric molecular graphs and , related by a chemical transformation , the reaction graph is determined using a maximal common subgraph defined for vertex mapping . A binary operation defined for graphs constructed over the same vertex set enables us to decompose the reaction graph into the sum of prototype reaction graphs. A decomposition of an overall reaction graph can be advantageously used for the construction of a reaction network. An oriented path in this network beginning at and ending at corresponds to a breakdown of the transformation into a sequence of intermediates. |
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Keywords: | Reaction graphs Reaction network Graph theory |
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