2009/11/20 Geoffrey Hutchison <ge...@geoffhutchison.net>: >> 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.
Yes - you're right. I forgot that 6+3 is almost of size 7 atoms. So the code should order fragments of the same size by the number of contained rings. > 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. That'd be great. It'll just take me a while to get some code changes together. > 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
