The new nightly testing "bots" are turning up some routine failures. So today, I'm going through and doing analysis on each one. I found one test that needed updating already.
http://my.cdash.org/index.php?project=Open%20Babel The "formula" test checks generated formulas, molecular weights, before and after adding hydrogens. (Obviously, the results should be the same.) The failures stem from this SMILES pattern: Oc1c(O)c2cccc3ccc4cccc1c4c23 The problem is that the new Kekulize method takes these oxygens from alcohols into ketones. > not ok 1550 # molecular weight incorrect for molecule Test4 > 4,5-dihydroxypyrene > # Expected 236.265 found 234.249 I have to think about the correct fix (which is why I'm posting, rather than just fixing). I think the Kekulize code needs to be smarter -- don't change the bond order of a CO bond outside of the ring. Suggestions? -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
