2009/11/18 Geoffrey Hutchison <ge...@geoffhutchison.net>: >> The current situation is that the builder could be sitting there with >> a SMARTS of length 7 atoms which matches the molecule. Does it accept >> it or not? > > So you're saying that the builder operates on the SSSR?
I guess I am. > One downside is that you can't have fragments which match multi-ring > components (e.g., steroid, porphryn, phthalocyanine...) > Maybe for that case, you match the multi-ring fragments first, in case you > have an exact match for your 6+3 system. Then you'd have some more generic > single-ring patterns which operate as you describe. I don't see any problem here; the fragments are ordered by size so that an exact match for 6+3 will be found first if it exists, then a 7 membered-ring will match (which should be ignored), and then a 6 membered ring will match. (Or do I misunderstand?) > The obfragment program could write out the list of all ring sizes, so you'd > know which category applies. I thinking of something like this. > Cheers, > -Geoff ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
