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[Fix] enviFormer prediction (#352)

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Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#352
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jebus
2026-03-12 08:49:44 +13:00
parent e0764126e3
commit f1a9456d1d
1 changed files with 1 additions and 3 deletions
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4
epdb/models.py
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@ -3471,9 +3471,7 @@ class EnviFormer(PackageBasedModel):
def predict_batch(self, smiles: List[str], *args, **kwargs): def predict_batch(self, smiles: List[str], *args, **kwargs):
# Standardizer removes all but one compound from a raw SMILES string, so they need to be processed separately # Standardizer removes all but one compound from a raw SMILES string, so they need to be processed separately
canon_smiles = [ canon_smiles = [
".".join( ".".join([FormatConverter.standardize(s, remove_stereo=True) for s in smi.split(".")])
[FormatConverter.standardize(s, remove_stereo=True) for s in smiles.split(".")]
)
for smi in smiles for smi in smiles
] ]
logger.info(f"Submitting {canon_smiles} to {self.get_name()}") logger.info(f"Submitting {canon_smiles} to {self.get_name()}")