On Feb 20, 2010, at 12:18 PM, Tim Vandermeersch wrote: > best option for nitrogen. Detecting chiral (bridge-head) nitrogen > atoms seems complex...
Well, the starting place would be to check that the nitrogen was connected to three ring atoms. If not, it's not chiral. Then I'd check the actual geometry of the four atoms -- if they're approximately co-planar (e.g., bridge nitrogen in an aromatic system), it's definitely non-chiral. At that point, I think you'd treat it like a CH from a chiral symmetry perspective. That's my $0.02, -Geoff P.S. For now, why don't you submit the change you suggested. At the worst, it will mark a few heteroatoms as chiral when they aren't. ------------------------------------------------------------------------------ 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
