Hi,
I have a quick question about how hydrogens / charges work in reactions. I've
been trying to define a reaction, as follows:
keto_glutaramate = Chem.MolFromSmiles('NC(=O)CCC(=O)C(=O)[O-]')
rxn = AllChem.ReactionFromSmarts('[#6:1]=[#8]>>[H][#6:1]-[#7+]')
products = rxn.RunReactants([keto_glutaramate])
The ideal product I'd like to get is [N+]C(CCC(N)=O)C(=O)[O-], but I can
only seem to get products with [NH3+], no matter how I modify the reaction
expression. I apologise if I'm just missing something simple / trivial, but
I can't figure it out.
Thanks in advance for any insight you can offer.
James
- RDKit Version: 2016.03.3
- Platform: MacOS
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