On Jul 29, 2011, at 7:31 PM, Jimmy G Lafontaine Rivera wrote: > I have one more question. Is there anyway to differentiate between a ketone > and an aldehyde in a substructure search?
Sure. See, for example: http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html#GROUP Ketone (specific): [#6][CX3](=O)[#6] Carbonyl (with carbon) -- less specific: [CX3](=[OX1])C -Geoff ------------------------------------------------------------------------------ Got Input? Slashdot Needs You. Take our quick survey online. Come on, we don't ask for help often. Plus, you'll get a chance to win $100 to spend on ThinkGeek. http://p.sf.net/sfu/slashdot-survey _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
