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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

installation problem/ running interface python : No module named 'torch' (How to install torch and its dependencies properly?) #225

Open Sinsilcobio opened 1 month ago

Sinsilcobio commented 1 month ago

Hi,

I followed the readme to install the DiffDock-L as follows: conda env create --file environment.yml conda activate diffdock

However, when I tried running the "interface" python I faced the following error. Could you provide some guidance on how to fix this issue?

Thank you

python -m inference --config default_inference_args.yaml --protein_ligand_csv data/protein_ligand_example.csv --out_dir results/user_predictions_small Traceback (most recent call last): File "/home/sajad/mambaforge/envs/diffdock/lib/python3.9/runpy.py", line 197, in _run_module_as_main return _run_code(code, main_globals, None, File "/home/sajad/mambaforge/envs/diffdock/lib/python3.9/runpy.py", line 87, in _run_code exec(code, run_globals) File "/media/sajad/WD/E/Tools/DiffDock-L/DiffDock/inference.py", line 20, in import torch ModuleNotFoundError: No module named 'torch'

tornikeo commented 1 month ago

Means you don't have this package . Follow it, while inside that diffdock environment that you created.

You'll also need to have a recent-enough GPU to run this in reasonable time.