On Tue, Jul 13, 2010 at 3:21 PM, Hans De Winter <[email protected]> wrote: > Dear, > > Could it be that the naming of the OBBond::IsPrimaryAmide() and > OBBond::IsSecondaryAmide() member functions is somewhat misleading? > > According the OBBond::IsPrimaryAmide() function, a primary amide > corresponds to a O=C-NH1 group, while I believe that O=C-NH1 is > actually a secondary amide (the N is attached to two non-H atoms). > > Similarly, according the OBBond::IsSecondaryAmide() function, a > secondary amide corresponds to a O=C-NH0 group, but I believe that O=C- > NH0 is actually a teriary amide (no H atoms attached to the N). > > If you agree with this, then I would be willing to correct this in the > bond.cpp code. I could also add a 3rd function at the same time, > namely OBBond::IsTertiaryAmide(). > > Please let me know your thoughts.
Yes, I agree with the change. > Hans > Silicos NV > > > > ------------------------------------------------------------------------------ > 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 > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
