diff --git a/offpele/solvent/solvent.py b/offpele/solvent/solvent.py index 7134f984..217429bc 100644 --- a/offpele/solvent/solvent.py +++ b/offpele/solvent/solvent.py @@ -88,6 +88,7 @@ def to_dict(self): for atom, name in zip(self.molecule.rdkit_molecule.GetAtoms(), atom_names): + name = name.replace(' ', '_') index = atom.GetIdx() data['SolventParameters'][self.molecule.name][name] = \ {'radius': round(self.radii[tuple((index, ))].value_in_unit(