Thank you, Wim, I will check out these, as well.
KR Axel
On 06.10.22 12:46, Wim Dehaen wrote:
Hi,
For an even simpler definition that works "well enough" for many cases
I have been using
"[NX3,NX2,nX2;!$(NC=O);!$(NS=O)]"
this excludes amides, nitro,nitroso, sulfonamide and pyrrole
nitrogens, but include aliphatic amines, anilines, pyridines,
hydroxylamines, imines etc
best wishes
wim
On Thu, Oct 6, 2022 at 12:12 PM Axel Pahl <axelp...@gmx.de> wrote:
Dear RDKitters,
does someone have a good SMARTS definition for basic nitrogen
(aliphatic and aromatic), which they would be able to share?
My Google-fu is failing me.
Many thanks in advance.
Kind regards,
Axel
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