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1 parent d5e362b commit 9052acaCopy full SHA for 9052aca
chebai/preprocessing/reader.py
@@ -205,7 +205,7 @@ def _read_data(self, raw_data: str) -> List[int]:
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if mol is not None:
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raw_data = Chem.MolToSmiles(mol, canonical=True)
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except Exception as e:
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- print(f"RDKit failed to process {raw_data}")
+ print(f"RDKit failed to canonicalize the SMILES: {raw_data}")
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print(f"\t{e}")
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try:
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mol = Chem.MolFromSmiles(raw_data.strip())
@@ -218,7 +218,6 @@ def _read_data(self, raw_data: str) -> List[int]:
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return None
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def _back_to_smiles(self, smiles_encoded):
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-
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token_file = self.reader.token_path
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token_coding = {}
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counter = 0
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