Craig A. James wrote: > Andreas Maunz wrote: > >> can't figure out what's wrong with this SMARTS: >> F-c1:c:c2:c(:c(:c:n:c:2:c:c:1-N1-C-C-N-C-C-1)-C(-O)=O)=O > > There's nothing wrong with it. There's a bug in the SMARTS parser. This is > the same thing, which also gives an error: > > Fc1cc2c(c(cnc2cc:1N1CCNCC1)C(O)=O)=O > > If you take out the ':', obgrep parses it correctly. You should file a bug > report.
Incidentally, neither of these are recognized as valid SMILES by Daylight's DEPICT because it requires the hydrogen on the aromatic nitrogen to be explicit: Fc1cc2c(c(c[nH]c2cc1N1CCNCC1)C(O)=O)=O But used as SMARTS you may wish to match molecules which do not have a hydrogen there. OpenBabel's more relaxed SMILES parsing seems more appropriate in this case. I hope Craig will not feel he has to change it so that it conforms ;-) Chris ------------------------------------------------------------------------------ Throughout its 18-year history, RSA Conference consistently attracts the world's best and brightest in the field, creating opportunities for Conference attendees to learn about information security's most important issues through interactions with peers, luminaries and emerging and established companies. http://p.sf.net/sfu/rsaconf-dev2dev _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
