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 can we guess which product' atoms are mapped to a reaction template?
>
That's information you provide with the atom-mapping numbers in the SMARTS.
So the O in the first reactant, numbered ":1", becomes the atom in the
product which is numbered ":1" (also an O in this case).
-greg
>
>
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