That worked perfectly!
Bedankt Wim!
Best wishes,
Andreas
On Thu, Aug 24, 2023 at 2:27 PM Wim Dehaen wrote:
> 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
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])
b
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