2 citations · 3 across the 3 of their papers we have counts for
5 papers
Chemical Transformation Motifs - Modelling Pathways as Integer Hyperflows
Jakob L. Andersen, Christoph Flamm, Daniel Merkle +1
We present an elaborate framework for formally modelling pathways in chemical reaction networks on a mechanistic level. Networks are modelled mathematically as directed multi-hyper…
A Generic Framework for Engineering Graph Canonization Algorithms
Jakob L. Andersen, Daniel Merkle
The state-of-the-art tools for practical graph canonization are all based on the individualization-refinement paradigm, and their difference is primarily in the choice of heuristic…
A Software Package for Chemically Inspired Graph Transformation
Jakob L. Andersen, Christoph Flamm, Daniel Merkle +1
Chemical reaction networks can be automatically generated from graph grammar descriptions, where rewrite rules model reaction patterns. Because a molecule graph is connected and re…
Support for Eschenmoser's Glyoxylate Scenario
Jakob L. Andersen, Christoph Flamm, Daniel Merkle +1
A core topic of research in prebiotic chemistry is the search for plausible synthetic routes that connect the building blocks of modern life such as sugars, nucleotides, amino acid…
Inferring Chemical Reaction Patterns Using Rule Composition in Graph Grammars
Jakob L. Andersen, Christoph Flamm, Daniel Merkle +1
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 mos…