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 > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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