Re: [Rdkit-discuss] Adjusting/neutralising the formal charges on a molecule

2022-04-08 Thread Paolo Tosco
Hi Gianmarco, that's a radical cation, not just a cation, so you'll need to adjust the number of radical electrons first, then you may neutralize using Chem.MolStandardize.rdMolStandardize.Uncharger as documented in the RDKit CookBook:

[Rdkit-discuss] Adjusting/neutralising the formal charges on a molecule

2022-04-08 Thread Gianmarco Ghiandoni
Hi all again, I wonder whether there is a way in RDKit to neutralise the charges of compounds such as "[C+]1C2C2CC2C12". Specifically, in my case I am dealing with only carbon sequences. Thanks, -- *Gianmarco* ___ Rdkit-discuss mailing list