Examples Using OpenFF NAGL
The following examples are available in the OpenFF NAGL repository. Each can be run interactively in the browser with binder, without installing anything on your computer.
Index of provided examples
prepare-dataset - Prepare a dataset for training, validating or testing NAGL models from a list of SMILES and the OpenFF Toolkit
train-gnn-notebook - Architect, train, and use a simple GCN partial charge model on an alkane test dataset