diff --git a/cell2mol/charge_assignment.py b/cell2mol/charge_assignment.py index b022fe92..054a147a 100644 --- a/cell2mol/charge_assignment.py +++ b/cell2mol/charge_assignment.py @@ -202,7 +202,7 @@ def get_protonation_states_specie(specie: object, debug: int=0) -> list: # Program runs sequentially for each group of the ligand for g in ligand.groups: parent_indices = g.get_parent_indices("ligand") - + if debug >= 2: print(f" GET_PROTONATION_STATES: Evaluating group {g.formula} with parent_indices {parent_indices}") ######################## # Cases with Hapticity # ######################## diff --git a/cell2mol/classes.py b/cell2mol/classes.py index ac565b86..56af1453 100644 --- a/cell2mol/classes.py +++ b/cell2mol/classes.py @@ -1321,9 +1321,10 @@ def get_moleclist(self, blocklist=None, debug: int=0): mol_frac_coord = extract_from_list(b, self.frac_coord, dimension=1) newmolec.set_fractional_coord(mol_frac_coord, debug=debug) # The split_complex must be below the frac_coord, so they are carried on to the ligands - if newmolec.iscomplex: - if debug > 0: print(f"CELL.MOLECLIST: splitting complex") - newmolec.split_complex(debug=debug) + # if newmolec.iscomplex: + # if debug > 0: print(f"CELL.MOLECLIST: splitting complex") + # newmolec.split_complex(debug=debug) + # Not needed here, as the reconstruction will take care of it self.moleclist.append(newmolec) return self.moleclist