diff --git a/ties/ligand.py b/ties/ligand.py index 9ef78f3..3257877 100644 --- a/ties/ligand.py +++ b/ties/ligand.py @@ -239,7 +239,7 @@ def suffix(self): def uses_GAFF_atom_names(self): assert self.current.suffix.lower() == '.mol2' - mol = parmed.load_file('ejm_55.mol2', structure=True) + mol = parmed.load_file(str(self.current), structure=True) atom_types = {atom.type for atom in mol.atoms} if len(atom_types - self.GAFF_ATOM_NAMES) > 0: # there are names that are not GAFF atom names