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Issues list

Why use openbabel in data preprocessing
#70 by tangmaomao16 was closed Jun 4, 2024
1
Blind Docking - Using the whole protein or only just part of protein
#66 by lkqnaruto was closed Jun 4, 2024
1
About the Training Efficiency
#65 by youqingxiaozhua was closed Jan 15, 2023
1
about dgllife version and usage
#64 by lichman0405 was closed Jan 15, 2023
1
How to continue a training from the checkpoint
#63 by Nailo was closed Oct 6, 2022
2
Keep getting the OSError
#62 by Nailo was closed Sep 29, 2022
Conformations are being sampled even with use_rdkit_coords=False
#61 by jadolfbr was closed Sep 18, 2022
2
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 by RishalAggarwal was closed Sep 14, 2022
1
Torch not compiled with CUDA enabled
#59 by taliaora was closed Sep 6, 2022
Missing psutil dependency
#58 by GrayWasTaken was closed Jan 15, 2023
1
About hydrogen removement
#56 by KruskalLin was closed Aug 9, 2022
c
#53 by monabiyan was closed Oct 6, 2022
1
Is is possible to predict torsion angle directly from model?
#52 by lkfo415579 was closed Jan 15, 2023
1
EquiBind result analysis
#51 by PhungVanDuy was closed Sep 2, 2022
1
psutils error
#50 by monabiyan was closed Aug 9, 2022
2
reproduction of paper results and ligand/protein prep
#49 by abazabaaa was closed Sep 2, 2022
1
Choice of binding site or whole protein docking?
#48 by Tonylac77 was closed Aug 9, 2022
1
CUDA error
#47 by mrinal-shekhar was closed Nov 21, 2022
3
Torch not compiled with CUDA enabled
#46 by struggle007 was closed Nov 21, 2022
4
Multiple GPUs
#45 by Harry4FunResearch was closed Aug 9, 2022
1
Questions about RDKit conformer generation, fast point cloud conformer fitting, and EquiBind-R meaning.
#44 by yufengwhy was closed Nov 21, 2022
3
Questions about reproducing
#42 by lijiashan2020 was closed Jun 23, 2022
2
Bad Clashes
#41 by jadolfbr was closed Jun 27, 2022
3
Questions about SE(3)-equivariant
#40 by Surviveagainsttheodds was closed Jun 25, 2022
4
invalid value in pickle
#39 by yufengwhy was closed Jun 20, 2022
3
ProTip! Find all open issues with in progress development work with linked:pr.