Dear Henrique,
You can try something like this:
import rdkit
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem.rdMolDescriptors import CalcCoulombMat
smiles = 'CN1C=NC2=C1C(=O)N(C(=O)N2C)C'
caffeine = Chem.MolFromSmiles(smiles, sanitize=True)
caffeine = Chem.AddHs(caffeine)
It could involve either a tautomeric solution or a zwitterionic solution.
But it is not clear to me why the current structure needs to be altered.
After all, pyridones are most commonly written as shown.
-P.
On Sun, Sep 20, 2020 at 12:19 AM Markus Metz wrote:
> Dear Gao:
> Your question is a
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