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Inferring Chemical Reaction Patterns Using Rule Composition in Graph Grammars
[article]
2012
arXiv
pre-print
Modeling molecules as undirected graphs and chemical reactions as graph rewriting operations is a natural and convenient approach tom odeling chemistry. Graph grammar rules are most naturally employed to model elementary reactions like merging, splitting, and isomerisation of molecules. It is often convenient, in particular in the analysis of larger systems, to summarize several subsequent reactions into a single composite chemical reaction. We use a generic approach for composing graph grammar
arXiv:1208.3153v2
fatcat:uthyaue62vdarbbbnwem3gpgxq