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