HannesStark / EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
MIT License
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About hydrogen removement #56

Closed KruskalLin closed 1 year ago

KruskalLin commented 1 year ago

Thanks for your great contribution! I want to reproduce your paper's result and I find your paper says all the metrics are calculated after removing hydrogen, but in the training config remove_h is false. Is the final result reproduced by setting this as true?