> I've found this change necessary; either it's an obvious bug fix (we > might get to atoms again after setting UFF_AXIAL_ATOM, and then remove > the tag we just added).
No, that's a good fix, thanks. I'll blame it on a "thinko". I also added a fix for your planar SO3 molecule. Cheers, -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 [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
