Inferring chemical reaction patterns using rule composition in graph grammars

@article{Andersen2012InferringCR,
  title={Inferring chemical reaction patterns using rule composition in graph grammars},
  author={Jakob L. Andersen and Christoph Flamm and Daniel Merkle and Peter F. Stadler},
  journal={Journal of Systems Chemistry},
  year={2012},
  volume={4},
  pages={1-14}
}
  • Jakob L. Andersen, Christoph Flamm, +1 author Peter F. Stadler
  • Published in ArXiv 2012
  • Computer Science, Biology, Mathematics, Chemistry
  • BackgroundModeling molecules as undirected graphs and chemical reactions as graph rewriting operations is a natural and convenient approach to modeling 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.ResultsWe introduce a generic approach for… CONTINUE READING

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