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 <[email protected]> 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 [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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