Hi all,
I have hit the wall with how to do this the smartest way - I have a bunch
and molecules and I need to set their charge state. One of the molecules:
# Has a carboxylic acid
m1 = Chem.MolFromSmiles('CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@H]([C@H
](CO)O)O)(C(=O)O)O)O')
So my question is what is the best way - iterate through the molecule and
identify the carbon that has =O,-O attached - maybe there is already a
functionality to do this in rdkit. Or is there a function that deprotonates
all carboxylic groups?
Ay advice how to proceed very much appreciated thanks.
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