Hi Tim, On Tue, Jun 22, 2010 at 9:34 PM, Tim Vandermeersch <tim.vandermeer...@gmail.com> wrote: > > On the openbabel devel mainling list there was discussion about the > Largest Set of Smallest Rings (LSSR). RDKit calls this symmetric SSSR > I think. Craig proposed an algorithm to directly select this LSSR from > the found rings. This doesn't work for all cases though > > Most of these extensions (e.g. ESSR, RDKit, ...) to the SSSR start > from the SSSR itself. I know how to compute this LSSR from the SSSR > but is it possible to compute this LSSR without the SSSR?
we do it from the SSSR, since that's also useful information to have. I suspect, though I haven't done more than sketch something on a piece of paper just now, that it's possible to find the LSSR using a BFS where, unlike usual BFS algorithms, you keep track of the predecessor at each node. Maybe I'll play around with this a bit tomorrow. -greg ------------------------------------------------------------------------------ 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
