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gcorso / DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
https://arxiv.org/abs/2210.01776
MIT License
976 stars 238 forks source link

Failing to run Openfold when providing protein sequence (using Docker image) #193

Closed mikael-h-christensen closed 2 months ago

mikael-h-christensen commented 4 months ago

Hi,

Using an docker image built from the provided Dockerfile in your repo, I get the following error when trying to run the latest DiffDock starting from a protein sequence.

  File "/home/appuser/micromamba/envs/diffdock/lib/python3.9/site-packages/openfold/utils/__init__.py", line 13, in <listcomp>
    _modules = [(m, importlib.import_module("." + m, __name__)) for m in __all__]
  File "/home/appuser/micromamba/envs/diffdock/lib/python3.9/importlib/__init__.py", line 127, in import_module
    return _bootstrap._gcd_import(name[level:], package, level)
  File "/home/appuser/micromamba/envs/diffdock/lib/python3.9/site-packages/openfold/utils/seed.py", line 5, in <module>
    from pytorch_lightning.utilities.seed import seed_everything
ImportError: cannot import name 'seed_everything' from 'pytorch_lightning.utilities.seed' (/home/appuser/micromamba/envs/diffdock/lib/python3.9/site-packages/pytorch_lightning/utilities/seed.py)

The installed pytorch_lightning version in the docker image is 2.2.0.post0, while I think the last version to support 'seed_everything' is 1.9.4 (or 1.9.5)