> 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? What you describe certainly makes sense. 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. The obfragment program could write out the list of all ring sizes, so you'd know which category applies. 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
