Re: [Rdkit-discuss] changing atomic charges with ReactionFromSmarts

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

[Rdkit-discuss] changing atomic charges with ReactionFromSmarts

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 =