Open Samuel-gwb opened 1 week ago
Hi,
It seems that your program failed to generate ligand conformation from SMILES via openbabel or rdkit, and the model hasn't started to run yet. May I know what is your openbabel version? And the tools like openbabel or rdkit are conducting random generation. Did you try multiple times?
If you successfully generate conformation, you may have logs as follows.
Yes, ligand conformation generation from smiles failed. I tried quite a few times, with same failing message. openbabel/rdkit version like this: openbabel 3.1.1 py39h2d01fe1_9 conda-forge rdkit 2024.3.5 pypi_0 pypi rdkit-pypi 2022.9.5 pypi_0 pypi
BTW: cuda not 12.0 but 11.8, cudnn 8.4.0, paddle 2.6.1
Great work ! I've successfully predict protein-SM complex structure using demo_6zcy.json, just similar with given predicted structure in demo_output. However, use of demo_6zcy_smiles.json failed. Please help to give a solution. Using "sh run_infer.sh", and error message is like: ##################################################################
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