On 6/21/10 6:32 PM, Tim Vandermeersch wrote: > 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.
An interesting way to test various things is with the SMILES "anti-canonical" option, -xC. It's amazing how many algorithms can have hidden atom-order dependencies. Unfortunately, it's hard to make test cases using -xC directly because the results are deliberately quasi-random. Craig ------------------------------------------------------------------------------ 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
