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dauparas / LigandMPNN

MIT License
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Added instructions for downloading pre-reqs on Digital Research Alliance of Canada (DRAC) clusters #21

Closed ISDementyev closed 7 months ago

ISDementyev commented 7 months ago

Some of the files within LigandMPNN's repo (like LigandMPNN/openfold/np/residue_constants.py and ./openfold/data/data_modules.py) contain certain modules (e.g. tree and ml_collections respectively) that were not downloaded into the virtualenv if following the currently available instructions, and would cause import errors if LigandMPNN was attempted to run on DRAC clusters.

This new commit would fix these issues (mainly by running pip install ml_collections dm_tree in the respective virtualenv).

dauparas commented 7 months ago

Thank you, for pointing this out!

Now we have added a requirements.txt file to get all the dependencies:

pip3 install -r requirements.txt