MedØlDatschgerl (MØD) is a software package developed for graph-based cheminformatics. It includes a general graph transformation system for automatically generating reaction networks from graph grammar formulations of chemistries. The software is primarily implemented in C++, but the package includes comprehensive Python 3 binding that provides easy access most functionality. The package also includes a large visualisation module that makes it possible to automatically visualise molecules, reactions, and reaction networks. Examples of how to use the Python interface and the visualisation capabilities can be seen in the examples section, and they can all be accessed interactively in the Live Playground.
Keywords for this software
References in zbMATH (referenced in 6 articles )
Showing results 1 to 6 of 6.
- Behr, Nicolas: On stochastic rewriting and combinatorics via rule-algebraic methods (2021)
- Behr, Nicolas; Krivine, Jean; Andersen, Jakob L.; Merkle, Daniel: Rewriting theory for the life sciences: a unifying theory of CTMC semantics (2021)
- Behr, Nicolas: Tracelets and tracelet analysis of compositional rewriting systems (2020)
- Behr, Nicolas; Heckel, Reiko; Saadat, Maryam Ghaffari: Efficient computation of graph overlaps for rule composition: theory and Z3 prototyping (2020)
- Johnson, Robert F.; Winfree, Erik: Verifying polymer reaction networks using bisimulation (2020)
- Andersen, Jakob L.; Flamm, Christoph; Merkle, Daniel; Stadler, Peter F.: A software package for chemically inspired graph transformation (2016)
Further publications can be found at: http://cheminf.imada.sdu.dk/mod/#references