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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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run within certain box #18

Closed avnikonenko closed 2 years ago

avnikonenko commented 2 years ago

Could you clarify please if there is a possibility in the current version to perform this procedure within certain box (not blind scenario)?

Thank you!

HannesStark commented 2 years ago

Unfortunately, this is currently not part of the published code. We are currently running experiments for this setting.