Comments (2)
Hi, @CLG68
Thank you for pointing out this problem we haven't noticed yet!
I have fixed it by adding one more value named 'ligand_id' to unpack and it works.
As you can see, the '.pt' file contains a conformation generated with SMILES and a torch tensor 'molecule_info' containing information about the molecule( using 'extract_torchdrug_feature_from_mol' function ). So if you'd like to reuse them for some other purposes, no reprocessing is needed!
Thanks,
Gongbo Zhang
from fabind.
This issue will be closed marked as solved.
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Related Issues (16)
- No pretrained model HOT 2
- No CUDA runtime is found HOT 2
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- Reproduciblity of Results with Inference Mode HOT 1
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- Alternatives to SMILES HOT 1
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- Binding scores? HOT 1
- Processing multiple smiles on one target HOT 1
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- FABind+ HOT 2
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