On Oct 14, 2010, at 9:43 AM, Tim Vandermeersch wrote: > Yes, but we should handle this by throwing an error. There are probably more > of these cases though.
I'm adding that now. It will complain if the charge is above 10, or if the positive charge is greater than the number of electrons (e.g., [Li+4] should be a warning). > It would also be nice to have an option to write all molecules that > produced an error to a file for example. (Gert suggested this) This > could be done from OBConversion I think. I guess what I'd ask is any molecule that adds a warning or error to the obErrorLog be flagged somehow. It's a good idea. > All 5 million structures now pass the shuffle test without stopping or > segfaults. Great, now all we need to do is fix all the broken unit tests. :-) Cheers, -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 OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
