> Most, maybe all of these are repeates of problems we've already encountered, > but I thought I'd include them for completeness. I think this brings the > total number of molecules I've tested to around 3 million, well over half of > our database.
I'm going to compile a bunch of these into a "craig.smi" for testing. I just swatted a bunch of not-completely-esoteric Kekule bugs with nitrogens that can sometimes take 1 or 2 electrons. It turns out there are some good examples of c=c being valid SMARTS, e.g.: c12=c3n(c...@h](n1cccc2)C)cccc3 The kekulize.cpp code is much smarter about assigning the correct # of electrons before making any passes and thus it does much better on strange molecules. I think we should set a target date for release and swat as many of these in the meantime. Perhaps 10-23 as "Mole Day?" :-) -Geoff ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
