HannesStark / EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
MIT License
482 stars 109 forks source link

About hydrogen removement #56

Closed KruskalLin closed 2 years ago

KruskalLin commented 2 years 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?