OK, I think it's more than overdue to release 2.3.1. We have a *lot* of improvements in this release and it's time to get it out the door and start in on other things (e.g., there can always be a 2.3.2 when needed).
I accidentally introduce a test failure with my recent UFF hacking, which is now fixed. (I'm trying to get UFF to optimize ferrocene, which it now does.) I'm concerned about the smilesmatch test, which is *crashing* as of Sep. 5-6th. The problematic patch seems to be: http://openbabel.svn.sf.net/viewvc/openbabel/openbabel/trunk/src/parsmart.cpp?r1=4557&r2=4556&pathrev=4557 When I run the test under the debugger, I get a crash on line: 2718 of parsmart.cpp: OBAtom *ra3 = mol.GetAtom( (*m)[nbrs.at(3)] ); Now it seems like nbrs doesn't actually have 4 items assigned. I don't know the code involved in the patch very well, but if I revert the patch, the test runs correctly (no failures, no crashes). I'm going to revert this now. Concerns? -Geoff ------------------------------------------------------------------------------ BlackBerry® DevCon Americas, Oct. 18-20, San Francisco, CA Learn about the latest advances in developing for the BlackBerry® mobile platform with sessions, labs & more. See new tools and technologies. Register for BlackBerry® DevCon today! http://p.sf.net/sfu/rim-devcon-copy1 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
