> 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?)
No, you've got it. I'm just saying that the code which checks the sizes of the fragments will need to keep this in mind. As I said to you previously, I'd be happy to run the fragmenting again. I've got 120GB of molecules waiting for processing. :-) It's probably also a good idea to add an exhaustive set of small ring fragments. I think the first time through, I missed cyclopropane and cyclopropene -- maybe one or two others because they weren't very common. 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
