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.

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References in zbMATH (referenced in 1 article )

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  1. Andersen, Jakob L.; Flamm, Christoph; Merkle, Daniel; Stadler, Peter F.: A software package for chemically inspired graph transformation (2016)

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