Can you provide the training config file for re-docking setting ?

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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Can you provide the training config file for re-docking setting ? #26

Closed PhungVanDuy closed 2 years ago

PhungVanDuy commented 2 years ago

Hi @HannesStark As I know inside config_clean folder only contains the config file RDKitCoords_flexible_self_docking.yml to training flexible self docking. Can you also provide config to train re-docking?

HannesStark commented 2 years ago

Jup, it is now next to the file you pointed out!