TJ, On Sat, Jul 17, 2010 at 6:02 AM, Greg Landrum <greg.land...@gmail.com> wrote: > On Fri, Jul 16, 2010 at 4:02 PM, TJ O'Donnell <t...@acm.org> wrote: >> >> More troubling is why are fewer superstructures found when the gist index is >> used? >> >> >> >> select smiles from rdmol where mx @> 'c1ccccc1C(=O)NC' >> >> except >> >> select smiles from rdmol where m @> ' c1ccccc1C(=O)NC ' >> >> >> >> 147 rows >> >> c1ccc(C(Nc2cc(Cl)ccc2OCC(O)=O)=O)cc1 >> >> CCN1C(=O)c2ccccc2C1=O >> >> O=C(Nc1ccc(Br)cc1)c1c(O)c(Br)cc(Br)c1 > > Not good! not good at all. I'm willing to live with somewhat slower code > for preprocessing steps, but the results definitely should be correct. > There's clearly a parameter problem somewhere that's giving rise to this. > I suspect I know what it is and will fix it. Thanks for pointing this out!
This was bug 3030388: https://sourceforge.net/tracker/?func=detail&aid=3030388&group_id=160139&atid=814650 I checked in a fix (and some tests) this morning. Thanks for the bug report. -greg ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
