How to convert Raw_SMILES to SMILES

thomas0809 / MolScribe

Robust Molecular Structure Recognition with Image-to-Graph Generation

MIT License

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How to convert Raw_SMILES to SMILES #11

Closed freewind2213 closed 1 year ago

freewind2213 commented 1 year ago

Hi, I'm trying to figure out how the USPTO data annotation file is generated. Given the Raw SMILES and mol file, how can I convert Raw_SMILES into SMILES column in the label file named train_680k.csv.

Thx!!!

thomas0809 commented 1 year ago

Please see #2

freewind2213 commented 1 year ago

Got it , excellent work!!!