forked from enviPath/enviPy
[Fix] enviFormer prediction (#352)
Co-authored-by: Tim Lorsbach <tim@lorsba.ch> Reviewed-on: enviPath/enviPy#352
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@ -3471,9 +3471,7 @@ class EnviFormer(PackageBasedModel):
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def predict_batch(self, smiles: List[str], *args, **kwargs):
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# Standardizer removes all but one compound from a raw SMILES string, so they need to be processed separately
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canon_smiles = [
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".".join(
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[FormatConverter.standardize(s, remove_stereo=True) for s in smiles.split(".")]
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)
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".".join([FormatConverter.standardize(s, remove_stereo=True) for s in smi.split(".")])
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for smi in smiles
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]
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logger.info(f"Submitting {canon_smiles} to {self.get_name()}")
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