Hi all,
When counting the number of pi-electrons in Imidazole, I would expect a
total of 6 pi-electrons, and the contribution of pi-electrons from the
nitrogen atoms showing 2 and 1.
But both pyScorePair and NumPiElectrons within AtomPairs only show 5
pi-electrons, missing the pi-electron from one of the nitrogens. What am
I missing?
>>> from rdkit import rdBase
>>> rdBase.rdkitVersion,rdBase.boostVersion
('2019.03.4', '1_70')
>>> from rdkit import Chem
>>> from rdkit.Chem.AtomPairs import Pairs
>>> m = Chem.MolFromSmiles('C1=CN=CN1')
>>> score = Pairs.pyScorePair(m.GetAtomWithIdx(2),m.GetAtomWithIdx(4),3)
>>> Pairs.ExplainPairScore(score)
(('N', 2, 1), 3, ('N', 2, 1))
>>> [Chem.AtomPairs.Utils.NumPiElectrons(atom) for atom in m.GetAtoms()]
[1, 1, 1, 1, 1]
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