Re: [Rdkit-discuss] Reaction changing bonds but not charges

That works, thanks! I'll be sure to include an explicit +0 when converting when I need the product to be neutral. On Mon, Oct 9, 2017 at 11:15 AM, Chris Earnshaw wrote: > Hi > > I don't think the reaction SMARTS does specify a change in the > charges. The N and O have to

Re: [Rdkit-discuss] Reaction changing bonds but not charges

Hi I don't think the reaction SMARTS does specify a change in the charges. The N and O have to be charged in order to match the reactant pattern but they won't be altered by the transformation. If you specify that the product atoms are explicitly neutral I think you'll get the result you want -

[Rdkit-discuss] Reaction changing bonds but not charges

Hi, I am using rdChemReactions to perform substructure transformations as defined by configurable reaction smarts. When I create the reaction and run a mol through it that I expect to be transformed by the indicated reaction smarts, I see that the bonds have been changed according to the smarts,