Examples Using OpenFF NAGL

The following examples are available in the OpenFF NAGL repository. They can also be viewed at the official Open Force Field documentation page, where they can be downloaded or run in Google Colab using the links at the top of the page.

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