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MolecularAI / Chemformer

Apache License 2.0
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Data preprocess #9

Closed FanmengWang closed 9 months ago

FanmengWang commented 1 year ago

hi I want to know how to get uspto_50.pickle from the origin uspto_50k.csv ?

salman-moh commented 1 year ago

Hey, are you also having the issue where the reactants_path is getting read as text file, but we only have a pickle file, kinda what I described #10 , wondering if you found a fix to it.

FanmengWang commented 1 year ago

hi, I still don't solve this problem. I try to do this by myself, however, I can't get the ideal results.

SGenheden commented 1 year ago

The pickle file is outputed by the program. You only need to specify reactant SMILES in a text file as input, see #10

SGenheden commented 9 months ago

Closing due to inactivity