Martin Fitzner's repositories
attentivefp_reac
Reaction extension for the AttentiveFP GNN
RDKit-reactive-site-features
RDKit based code to calculate local molecule features around a reactive site of a molecule. For instance for creating reaction descriptors.
Language:HTMLMIT000
baybe-dev
A Bayesian Back End for Design of Experiments
Language:PythonApache-2.0000