Dear Andreas, the issue is with your aldehyde/ketone smarts. it looks for an explicit aldehyde H that is not there. When the input smi is NCC(=O)C the substructure matches.
An alternative smarts you can use that will match aldehyde but not esters and amides: [#7H2].[#6][C;!$(C-O);!$(C-N)](=[O]) best wishes wim On Thu, Aug 24, 2023, 2:09 PM Andreas Luttens <andreas.lutt...@gmail.com> wrote: > Dear community, > > I'm looking for a way to identify molecules that have two functional > groups, for instance a primary amine and a ketone. > > How can I construct a single SMARTS pattern that encompasses two > functional groups? > > I've tried the following pattern: > [#7H2].[#6][#6](=[O])[#6,#1] > > This should ideally hit compounds that have both a primary amine and a > ketone/aldehyde. For instance, the molecule: > mol = Chem.MolFromSmiles("NCC(=O)") > > However, I get no matches using this SMARTS pattern. Is there anyway to > enforce the identification with a single pattern? > > Thanks in advance! > > Best regards, > Andreas > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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