HannesStark / EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
MIT License
469 stars 110 forks source link

Hey, I'm trying to retrain the equibind model but I think I keep getting oom when processing the dataset, specifically in the "Get receptors, filter chains, and get its coordinates" step. I'm hoping you can tell me how much memory is required for this step and if there's a way around it. I'm training on the PDBBind dataset you have provided. #60

Closed RishalAggarwal closed 1 year ago

RishalAggarwal commented 1 year ago

Figured it out, thanks