Due to recent changes to the SSSR code, the exact SSSR returned has changed (e.g. for cubane). I fixed the corresponding test failures (which depended on the specific SSSR) but one remains.
The MMFF94 energy of buckyball has changed: not ok 17 # calculated energy incorrect for molecule /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr # Expected 1207.61763 found 1207.64 The SSSR of buckyball has changed. Can I just update the energy in the appropriate test file? - Noel ------------------------------------------------------------------------------ LogMeIn Rescue: Anywhere, Anytime Remote support for IT. Free Trial Remotely access PCs and mobile devices and provide instant support Improve your efficiency, and focus on delivering more value-add services Discover what IT Professionals Know. Rescue delivers http://p.sf.net/sfu/logmein_12329d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
