Hi Geoff, testsym.py has been failing due to r4220, an edit to add square planar functionality. The problem is shown by:
obabel -:c...@](Br)(F)I -osdf --gen3d In the resulting SDF file, the C is missing an atom parity (it should be 2, but it's 0). This isn't a trivial problem - it appears to be due to FindStereogenicUnits(mol, symmetry_classes) not finding the tetrahedral center. That is, it's called from the smiles parser and it finds it fine, but later on it's called again and doesn't find it :-/ I can't track down the problem easily but reverting r4220 appears to fix it. - Noel ------------------------------------------------------------------------------ Download new Adobe(R) Flash(R) Builder(TM) 4 The new Adobe(R) Flex(R) 4 and Flash(R) Builder(TM) 4 (formerly Flex(R) Builder(TM)) enable the development of rich applications that run across multiple browsers and platforms. Download your free trials today! http://p.sf.net/sfu/adobe-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
