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Bug in ResonanceMolSupplier #7273

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ptosco opened this issue Mar 19, 2024 · 0 comments
Open

Bug in ResonanceMolSupplier #7273

ptosco opened this issue Mar 19, 2024 · 0 comments
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@ptosco
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ptosco commented Mar 19, 2024

The structure with a single positive charge yields the expected 2 resonance structures:

from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole, MolsToGridImage
IPythonConsole.drawOptions.addAtomIndices = True

mol = Chem.MolFromSmiles("O[NH+]=[C-]NC")
mol

image

MolsToGridImage(Chem.ResonanceMolSupplier(mol))

image

The analog which is also deprotonated at the iminium carbon only yields 1:

mol = Chem.MolFromSmiles("O[NH+]=[C-]NC")
mol

image

MolsToGridImage(Chem.ResonanceMolSupplier(mol))

image

@ptosco ptosco added the bug label Mar 19, 2024
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