Fail gracefully the RMSD calculation errors in Vina

oddt · Jul 13, 2018 · d7fa2f6 · d7fa2f6
1 parent 5f610a9
commit d7fa2f6
Showing 1 changed file with 6 additions and 3 deletions.
diff --git a/oddt/docking/AutodockVina.py b/oddt/docking/AutodockVina.py
@@ -295,9 +295,12 @@ def dock(self, ligands, protein=None):
                 clone.data.update(score)
 
                 # Calculate RMSD to the input pose
-                clone.data['vina_rmsd_input'] = rmsd(ligand, clone)
-                clone.data['vina_rmsd_input_min'] = rmsd(ligand, clone,
-                                                         method='min_symmetry')
+                try:
+                    clone.data['vina_rmsd_input'] = rmsd(ligand, clone)
+                    clone.data['vina_rmsd_input_min'] = rmsd(ligand, clone,
+                                                             method='min_symmetry')
+                except Exception:
+                    pass
                 output_array.append(clone)
         rmtree(ligand_dir)
         return output_array