> atom should be tetrahedral or square planar. I currently have a short > list of atoms that are sp AFAIK: Rh, Ir, Pd, Pt, Au. There are also > metals like Ni that can be both it seems. Can anyone give some advise
I think the main question should be "when do we output SP stereo?" Certainly, if we read it in, then the stereo is associated with the molecule, and it should be output. IMHO, since very little software handles SP stereo information, it should be enabled as an option to output with SMILES or canonical SMILES. And I'd start with 2.3.0 only giving SP stereo if 3D coordinates are present. Then it's fairly easy to determine if it's tetrahedral or SP. (I'd give a bit of slop in determining the OOP angles, but I'd say anything less than ~10° out-of-plane should be considered SP.) That's my $0.02, -Geoff ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
