Hi all, I've just checked in a test file (implicitHtest.cpp) and tests for the 25 structures mentioned at http://baoilleach.blogspot.com/2010/10/measuring-information-loss-in-file_07.html.
The majority of these are errors in determination of the number of implicit Hs. Basically, I call DeleteHydrogens and then AddHydrogens on the 25 molecules and check whether the number of atoms has changed. The test output looks as follows, where we assume that Natoms (the number of atoms in the original SDF file) is correct: Mol#0, Title 167, Original atoms vs New atoms: 16 vs 16 Mol#1, Title 281, Original atoms vs New atoms: 2 vs 4 ..\..\openbabel\test\implicitHtest.cpp:34: Natoms == newNatoms (FAIL) Mol#2, Title 1419, Original atoms vs New atoms: 54 vs 55 ..\..\openbabel\test\implicitHtest.cpp:34: Natoms == newNatoms (FAIL) Maybe someone can take a look? - Noel ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
