The patch is correct. It just exposes some bugs in the SMARTS matcher for stereochemistry. I'm 50% through resolving it. Can you hang on another few days and I'll have it sorted?
- Noel On 13 September 2011 18:50, Geoffrey Hutchison <geo...@pitt.edu> wrote: > 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 > ------------------------------------------------------------------------------ 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
