In order to use the model checkpoint trained on chembl, you need to be on rdkit=2019.03.4, which isn't mentioned in the readme. If you're on a newer version, you'll get a KeyError when the model tries to look up SMILES in its vocabulary. I know this repo is sparsely maintained, so I'm mostly leaving this as a search term for anyone else who wants to use that checkpoint in the future.
In order to use the model checkpoint trained on chembl, you need to be on
rdkit=2019.03.4, which isn't mentioned in the readme. If you're on a newer version, you'll get aKeyErrorwhen the model tries to look up SMILES in its vocabulary. I know this repo is sparsely maintained, so I'm mostly leaving this as a search term for anyone else who wants to use that checkpoint in the future.