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Version 0.0.2

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@lilyminium lilyminium released this 01 Mar 23:49
· 33 commits to main since this 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.