From caac80de68575f81cade505bc8fcab10366eb755 Mon Sep 17 00:00:00 2001 From: Marti Municoy Date: Tue, 25 Aug 2020 11:59:38 +0200 Subject: [PATCH] Fix atom names bug in Solvent.py --- offpele/solvent/solvent.py | 1 + 1 file changed, 1 insertion(+) 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(