Fix atom names bug in Solvent.py

martimunicoy · Aug 25, 2020 · caac80d · caac80d
1 parent d6a7af4
commit caac80d
Showing 1 changed file with 1 addition and 0 deletions.
diff --git 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(