Hi,
> Would like some help on writing SMARTS: > I would like a SMART for urea currently I have the following : > [NX3][NX3][CX3]=[OX1] > but this does not seem to be able to find urea in a > structure. That's right, this smarts represents carboxyhydrazine (NNC=O) :) > Any help on witting SMARTS would help. For urea, try [NX3][CX3](=[OX1])[NX3] [NX3][CX3](=O)[NX3] should be OK too. > Had a loop and the > Daylight website but a bit more on designing SMARTS would help. http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html is quite good. Other smarts examples: http://blaster.docking.org/filtering/rules_yuck.txt https://www.chemaxon.com/forum/smarts-pattern-download3439.txt Sketch and save your smarts with e.g. msketch from Chemaxon. Look in the "more" button for other queries (atom list, ring count, "any" atom and so on). Need to modify by hand for the complex one. Regards, Pascal ------------------------------------------------------------------------------ uberSVN's rich system and user administration capabilities and model configuration take the hassle out of deploying and managing Subversion and the tools developers use with it. Learn more about uberSVN and get a free download at: http://p.sf.net/sfu/wandisco-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
