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Given a radical c1ccccc1[CH2], would generating all possible resonance structures that can be found from the link shown below using Rdkit? I noticed that rdkit can generate all cation resonance structures, but when I applied it to a radical, it did not work.
smiles = "c1ccccc1[CH2]"
mol = Chem.MolFromSmiles(smiles)
flags = Chem.KEKULE_ALL | Chem.UNCONSTRAINED_CATIONS
# flags = Chem.KEKULE_ALL | Chem.UNCONSTRAINED_RADICALS # seems like Chem.UNCONSTRAINED_RADICALS does not exists
suppl = Chem.ResonanceMolSupplier(mol, flags=flags)
res = set([Chem.MolToSmiles(m) for m in suppl])
# res = [Chem.MolToSmiles(m) for m in suppl]
resonance_list = list(res)
display(resonance_list)
mols = [Chem.MolFromSmiles(smiles) for smiles in resonance_list]
img = Draw.MolsToGridImage(mols, molsPerRow=5)
img
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Hello all,
Given a radical
c1ccccc1[CH2]
, would generating all possible resonance structures that can be found from the link shown below using Rdkit? I noticed that rdkit can generate all cation resonance structures, but when I applied it to a radical, it did not work.https://socratic.org/questions/does-resonance-help-radical-stability
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