29.06.10, 17:36, "Geoffrey Hutchison" <ge...@geoffhutchison.net>:
> > On May 26, 2010, at 11:01 AM, Konstantin Tokarev wrote: > > > Maybe it's reasonable to make all bonds with unknown hybridizations of > > atoms potentially rotable? > > Sorry for the delay, I've been drowning in other work. I looked at the code > this morning, but it will only reject atoms with hybridization of 1. Could > you check the atom hybridizations? > > > return(_bgn->GetHvyValence() > 1 && _end->GetHvyValence() > 1 && > > _order == 1 && !IsInRing() && _bgn->GetHyb() != 1 && > > _end->GetHyb() != 1); > > I guess the only question is whether the Se has more than one heavy atom > connected to it? I worked with (CH3)2Se2 and other dialkyl(di)selenides > > Thanks, > -Geoff > -- Regards, Konstantin ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
