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chao1224/SMILES_canonicalization

Created June 5, 2018 02:37
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SMILES_canonicalization
from rdkit import Chem
from rdkit.Chem import AllChem
raw_smiles = 'CC'
molecule = Chem.MolFromSmiles('CC')
canonical_smiles = Chem.MolToSmiles(molecule)
print raw_smiles
print canonical_smiles
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