> 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.
No. The problem is that I should have checked my result file. That SMILES (with alcohols) should have a MW of 234.249. I just did it by hand and checked with ChemDraw. So I've updated the results file. One more test working. Thanks to Craig! The new Kekulize method fixed a bug in the test set. :-) -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
