Thank you so much! It helps me a lot
On Tue, Jun 9, 2020 at 6:24 PM Greg Landrum wrote:
> Hi Shani,
>
> If you have mapped atoms in the reactants that are not in the products,
> those end up being removed
>
> I'm not sure exactly what reaction you're trying to do, but I think you
> want
Hi Shani,
If you have mapped atoms in the reactants that are not in the products,
those end up being removed
I'm not sure exactly what reaction you're trying to do, but I think you
want something like this;
rxn =
AllChem.ReactionFromSmarts("([C:1]=[C:2].[*:3][*+:4])>>[*:2]-[*:1][*+0:4][*:3]")
Hello,
I'm interested in using AllChem.ReactionFromSmarts to predict product for a
specific reaction.
For example, I want to describe the reaction between double bonds and a
carbo-cations.
*I tried: *
rxn = AllChem.ReactionFromSmarts("([C:1]=[C:2].[*:3][*+:4])>>[*:1][*:4]")
m1 =
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