Sorry - just reread your question. The correct solution is to specify the heavy atom valence of the carbonyl carbon rather than adding in an additional smarts atom. This avoids any potential problems with implicit versus explicit hydrogens, for example, as well as being more efficient to match. I forget the syntax but you I'm sure you can find it.
- Noel On 12 September 2016 at 10:01, Noel O'Boyle <baoille...@gmail.com> wrote: > Does [!#1] work? > > On 12 September 2016 at 09:23, Gravestock David GBJH < > david.gravest...@syngenta.com> wrote: > >> Good day, >> >> >> >> I wonder if somebody could help me with the construction of a SMARTS >> pattern? >> >> >> >> How does one specify a non-hydrogen atom? For example, when I use >> [CH3]C([!H])=O to specify the generalised molecule below where A = any >> non-hydrogen atom I don’t get back the correct results. >> >> >> >> >> >> The [!H] seems to specify that the atom does not have one further H atom. >> >> >> >> Regards, >> >> David >> ------------------------------ >> >> *Syngenta Limited, Registered in England No 2710846; Registered Office : >> Syngenta, Jealott's Hill International Research Centre, Bracknell, >> Berkshire, RG42 6EY, United Kingdom* >> ------------------------------ >> *This message may contain confidential information. If you are not the >> designated recipient, please notify the sender immediately, and delete the >> original and any copies. Any use of the message by you is prohibited.* >> >> ------------------------------------------------------------ >> ------------------ >> >> _______________________________________________ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >> >> >
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