lib/rubabel/molecule/fragmentable.rb in rubabel-0.3.0 vs lib/rubabel/molecule/fragmentable.rb in rubabel-0.4.0

- old
+ new

@@ -56,14 +56,15 @@ # breaks the bond and gives the electrons to the oxygen def carbon_oxygen_esteal(carbon, oxygen) nmol = self.dup ncarbon = nmol.atom(carbon.id) noxygen = nmol.atom(oxygen.id) + + is_carboxyl = noxygen.carboxyl_oxygen? + nmol.delete_bond(ncarbon, noxygen) - ncarbon.remove_an_h! - #noxygen.ob.set_spin_multiplicity 1 - noxygen.spin = 1 - noxygen.charge = -1 + ncarbon.remove_a_hydride! + noxygen.remove_a_proton! nmol.split end # returns the duplicated molecule and the equivalent atoms def dup_molecule(atoms=[])