On 12 April 2010 17:26, Geoffrey Hutchison <geo...@pitt.edu> wrote: > Currently, the InChI test is failing on UNIX platforms for reasons I can't > understand. Here's a run-down: > http://my.cdash.org/testDetails.php?test=1930810&build=58657 > > So the main problem is that the molecule (ferrocene) shows an error: > > Not ok 1 # Mismatch in molecule #1. generated / correct > # InChI=1S/2C5H5.2C5H.2Fe/c4*1-2-4-5-3-1;;/h2*1-5H;2*1H;;/q;;;;;+2 > # InChI=1S/4C5H5.2Fe/c4*1-2-4-5-3-1;;/h4*1-5H;;/q;;2*-1;;+2 > > OK, so the second InChI is the correct one. But if you run "make install" and > then run babel to generate the inchi from the SDF yourself, you get that > *exact* InChI. So there's no problem with our code. > > I'm left trying to figure out the problem with the test environment. > * Chris: what data files could mess up the test?
> * Marcus: how would CTest differ from a compiled babel? There is nothing special about CTest. You should run the test directly from the command-line to prove this. If you look at the test code (inchiwrite.cpp, right?), it adds an option "n". There's an associated comment in the code. > Thanks, > -Geoff > ------------------------------------------------------------------------------ > Download Intel® Parallel Studio Eval > Try the new software tools for yourself. Speed compiling, find bugs > proactively, and fine-tune applications for parallel performance. > See why Intel Parallel Studio got high marks during beta. > http://p.sf.net/sfu/intel-sw-dev > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
