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whitead/randomize_smi.py

Created March 21, 2024 21:26
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Randomize SMILES
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randomize_smi.py
from rdkit.Chem import MolFromSmiles, MolToSmiles
smi = "..."
MolToSmiles(MolFromSmiles(smi), canonical=False, doRandom=True, isomericSmiles=True, kekuleSmiles=True)
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