Try either of these:
[N,n](C)-,:[C,c](=[O])
C[N,n]-,:[C,c](=[O])
TJ O'Donnell
On Mon, Sep 18, 2017 at 4:26 PM, James T. Metz via Rdkit-discuss <
rdkit-discuss@lists.sourceforge.net> wrote:
> Hello,
>
> Given the following aromatic structure
>
> m = Chem.MolFromSmiles("CN1C=CC(N)=NC1=O")
>
> I would like to construct a SMARTS pattern to
> recognize the aromatic amide (nitrogen attached to
> the exocyclic methyl group) and not recognize the other
> NCO group of atoms.
>
>
> I have tried
>
> pattern = Chem.MolFromSmarts('[N,n]-,:[C,c](=[O])')
>
> but, this matches *both* NCO groups of atoms which
> I do not want.
>
>
> The completely "aliphatic version"
>
> pattern = Chem.MolFromSmarts('[N]-[C](=[O])')
>
> does not match either NCO group of atoms.
>
> I am stumped. I have also tried several recursive
> SMARTS expressions, but I can't get the syntax
> right.
>
> I would appreciate any suggestions. Thank you.
>
>
> Regards,
> Jim Metz
>
>
>
>
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