On Tue, Jun 22, 2010 at 3:17 AM, Geoffrey Hutchison <ge...@geoffhutchison.net> wrote: >> The changes are in svn trunk. The current test set (aromatics.smi, >> attype.00.smi & nci.smi) is not good though. > > By that, I assume you mean that the current test set is not sufficient for > SSSR vs. LSSR? I can probably generate a *MUCH* larger test set if that's > what you need.
There are not enough cases where the SSSR is not canonical. I already added some (tetrahedron, cube, octahedron, fullerene 20 & 60). While the SSSR doesn't fail the canonical test for bridged rings, having 3 rings in the LSSR (2 in SSSR) gives more intuitive results for substructure search. > -Geoff ------------------------------------------------------------------------------ ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
