Beast code in Giters

Martin Fitzner's repositories

Reaction extension for the AttentiveFP GNN

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Repo for calculating quantities of interest when studying dynamical heterogeneity in molecular dynamics simulations

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RDKit based code to calculate local molecule features around a reactive site of a molecule. For instance for creating reaction descriptors.

Language:Jupyter NotebookMIT1 1 1

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A Bayesian Back End for Design of Experiments

Language:PythonApache-2.0000