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. 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 OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
