diff --git a/luigi_classes/pull_proasis.py b/luigi_classes/pull_proasis.py index 573a2146..d927e500 100644 --- a/luigi_classes/pull_proasis.py +++ b/luigi_classes/pull_proasis.py @@ -178,7 +178,7 @@ def run(self): try: misc_functions.lig_sdf_from_pdb(lig_string=lig, pdb_file=os.path.join(o.root, o.start, o.curated), - sdf_out=self.output().path) + sdf_out=self.output().path, smiles=o.crystal.compound.smiles) except: continue