ensure template from smiles

xchem · Jul 3, 2019 · d91cfa0 · d91cfa0
1 parent 3697cfb
commit d91cfa0
Showing 1 changed file with 1 addition and 1 deletion.
diff --git 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