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update docs as part of #432
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@@ -20,7 +20,6 @@ The rules are relatively straightforward.
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Aromaticity is a property of atoms and bonds in rings.
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An aromatic bond must be between aromatic atoms, but a bond between aromatic atoms does not need to be aromatic.
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For example the fusing bonds here are not considered to be aromatic by the RDKit:
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.. image:: images/picture_9.png
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@@ -83,6 +82,31 @@ True
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>>> m.GetBondBetweenAtoms(6,7).GetIsAromatic()
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False
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A special case, heteroatoms with radicals are not considered candidates for aromaticity:
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.. image:: images/picture_10.png
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>>> m = Chem.MolFromSmiles('C1=C[N]C=C1')
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>>> m.GetAtomWithIdx(0).GetIsAromatic()
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False
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>>> m.GetAtomWithIdx(2).GetIsAromatic()
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False
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>>> m.GetAtomWithIdx(2).GetNumRadicalElectrons()
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1
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Carbons with radicals, however, are still considered:
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.. image:: images/picture_11.png
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>>> m = Chem.MolFromSmiles('C1=[C]NC=C1')
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>>> m.GetAtomWithIdx(0).GetIsAromatic()
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True
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>>> m.GetAtomWithIdx(1).GetIsAromatic()
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True
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>>> m.GetAtomWithIdx(1).GetNumRadicalElectrons()
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1
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**Note:** For reasons of computation expediency, aromaticity perception is only done for fused-ring systems where all members are at most 24 atoms in size.
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