MolecularAI / aizynthtrain

Tools to train synthesis prediction models
Apache License 2.0
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Having trouble with properly using aizynthtrain #1

Closed AlexisGeorgiou closed 1 year ago

AlexisGeorgiou commented 1 year ago

I am not sure how to make the pipeline works. (Step 3)

I get an error on the usage of rxnmapper conda environment. I tried installing rxnutils with varoius ways but it didn't work. I have followed the steps, step by step. I have also installed the graphics card drivers and cuda.

(rxnmapper) alexis@mypc:~/Desktop/retrosynthesis/train_pipelines$ python -m rxnutils.data.mapping_pipeline run --data-prefix uspto --nbatches 200  --max-workers 8 --max-num-splits 200
/home/alexis/anaconda3/envs/rxnmapper/bin/python: Error while finding module specification for 'rxnutils.data.mapping_pipeline' (ModuleNotFoundError: No module named 'rxnutils')

My pc specs, I am using Ubuntu with an Nvidia gpu on a laptop.

Screenshot from 2023-07-18 16-32-17

Any ideas what should I try?

SGenheden commented 1 year ago

How did you install rxnutils? Did you follow the instructions here for how to setup the rxnmapper environment? You need to install metaflow in the environment and rxnutils without any dependencies.

SGenheden commented 1 year ago

Closing due to inactivity.