UFFTYPER: Unrecognized charge state for atom

ardigen / MAT

The official implementation of the Molecule Attention Transformer.

MIT License

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UFFTYPER: Unrecognized charge state for atom #20

Open Ericmututu opened 1 year ago

Ericmututu commented 1 year ago

Hi,

Thanks for sharing this wonderful work! When I execute X, y = load_data_from_df('../data/estrogen-alpha/estrogen-alpha.csv', one_hot_formal_charge=True), I met below info:

I wonder if it is ok for the following fine-tuning?

Thank you in advance!