Hi Jan
Your code doesn't change the charges because the reaction SMARTS doesn't
tell it to. If you say -
rxn_smarts = ['[N+:1]=[*:2]-[O-:3]>>[N+0:1]-[*:2]=[O+0:3]']
- the charges in the product are explicitly defined and you should get the
result you expect.
Best regards,
Chris
On 25 January 2
The following code changes the bond order correctly but does not change the
charges accordingly
Any idea what I am doing wrong?
Thanks, Jan
def clean_charges(mol):
rxn_smarts = ['[N+:1]=[*:2]-[O-:3]>>[N:1]-[*:2]=[O:3]']
for smarts in rxn_smarts:
rxn = AllChem.ReactionFrom
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