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cs.DM2022
Representing catalytic mechanisms with rule composition
Jakob L. Andersen, Rolf Fagerberg, Christoph Flamm +5
Reaction mechanisms are often presented as sequences of elementary steps, such as codified by arrow pushing. We propose an approach for representing such mechanisms using graph tra…
cs.DM2022
Efficient Modular Graph Transformation Rule Application
Jakob L. Andersen, Rolf Fagerberg, Juri Kolčák +3
Graph transformation formalisms have proven to be suitable tools for the modelling of chemical reactions. They are well established in theoretical studies and increasingly also in…