On Wed, 26 May 2010 10:34:11 -0400 Geoffrey Hutchison <[email protected]> wrote:
> > C-Se bond (e.g., in context Se-CH3) is not recognized as rotable. Is > > there any reason for it? > > I assume you mean the OBBond::IsRotor() descriptor? I would check the > hybridization of the Se atom. Heavier elements do not always have > assigned hybridizations -- one reason I'd like to minimize the > reliance on that property. > Yes, I've meant OBBond::IsRotor() Maybe it's reasonable to make all bonds with unknown hybridizations of atoms potentially rotable? -- Regards, Konstantin ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
