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fix error handling for nns
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chebifier/prediction_models/nn_predictor.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -66,7 +66,6 @@ def predict_smiles_tuple(self, smiles_list: tuple[str]) -> list:
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continue
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try:
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d = self.read_smiles(smiles)
69-
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# This is just for sanity checks
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rdmol = Chem.MolFromSmiles(smiles, sanitize=False)
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if rdmol is None:
@@ -76,6 +75,7 @@ def predict_smiles_tuple(self, smiles_list: tuple[str]) -> list:
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except Exception as e:
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could_not_parse.append(i)
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print(f"Model {self.model_name} failed to parse a SMILES string at position {i}: {smiles}")
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continue
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index_map[i] = len(token_dicts)
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token_dicts.append(d)
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results = []

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