Update pipe.py
Browse files
pipe.py
CHANGED
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@@ -13,9 +13,7 @@ class SmilesDiffusionPipe(Pipeline):
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self.voc = voc
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def restore_halogen(self, smiles):
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# Replace L → Cl when NOT inside brackets
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smiles = re.sub(r'(?<!\[)L(?!\])', 'Cl', smiles)
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# Replace R → Br when NOT inside brackets
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smiles = re.sub(r'(?<!\[)R(?!\])', 'Br', smiles)
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return smiles
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self.voc = voc
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def restore_halogen(self, smiles):
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smiles = re.sub(r'(?<!\[)L(?!\])', 'Cl', smiles)
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smiles = re.sub(r'(?<!\[)R(?!\])', 'Br', smiles)
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return smiles
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