On Wed, Feb 12, 2020 at 4:37 PM Grzegorz Skoraczyński <
g.skoraczyn...@mimuw.edu.pl> wrote:
> Hi Greg,
>
> Thanks for your reply. Could you explain more which pattern you use for
> GetSubstructMatch?
>
Doh! Sorry I didn't include that:
In [7]: pattern = Chem.MolFromSmarts('[O-]-[#1+]')
How ca
Hi Greg,
Thanks for your reply. Could you explain more which pattern you use for
GetSubstructMatch? How can we guess which product' atoms are mapped to a
reaction template?
Best
GS.
śr., 12 lut 2020 o 15:50 Greg Landrum napisał(a):
> Hi Grzegorz,
>
> Nice one! This is a bug in the way Reaction
Hi Grzegorz,
Nice one! This is a bug in the way Reaction SMARTS (or Reaction SMILES for
that matter) is parsed.
At the moment there's not any way to directly work around the problem. You
can add a single bond in the reaction and then manually convert that to a
dative bond in the products. Somethin
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