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User:Fdardel and User: DMacks CC-BY-SA at Wikipedia. |
Canonical SMILES
Generating unique SMILES is done slightly differently, but elegantly:
generator = SmilesGenerator.unique();
generator.createSMILES(molecule);
"Aromatic" SMILES
Because SMILES with lower case element symbols reflecting aromaticity has less explicit information, it is not my suggestion to use. Still, I know that some of you are keen on using it, for various sometimes logical reasons, so here goes. Previously, you would use the setUseAromaticityFlag(true) method for this, but you can now use instead:
generator = SmilesGenerator.generic().aromatic()
smiles = generator.createSMILES(mol)
Of course, you can combine things.
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