Version 0.0.2
Pre-release
Pre-release
This is an initial release with the v0.0.1-alpha.1 pre-production GNN model for assigning AM1-BCC-like partial charges to molecules.
Warning: as this model has not yet passed our validation benchmarks, we do not recommend using this model in real scientific work.
Warning: model included here is currently a serialized dict that must be loaded by GNNModel.load
in openff-nagl>=0.2.1
. This format and API may change in the future.