Re: [Rdkit-discuss] Is it possible to create a reaction SMARTS with dative bonds?

[Greg L. <gre...@gm...>]

On Wed, Feb 12, 2020 at 4:37 PM Grzegorz Skoraczyński <
g.s...@mi...> 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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