check if conformer is a molecule

openforcefield · May 16, 2019 · 868d522 · 868d522
1 parent a49cbbc
commit 868d522
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/cmiles/_cmiles_oe.py b/cmiles/_cmiles_oe.py
@@ -302,7 +302,7 @@ def get_map_ordered_geometry(molecule, atom_map):
     if not molecule.GetDimension() == 3:
         raise RuntimeError("Molecule must have 3D coordinates for generating a QCSchema molecule")
 
-    if isinstance(molecule, oechem.OEMolBase):
+    if isinstance(molecule, oechem.OEMol):
         if molecule.GetMaxConfIdx() != 1:
             raise Warning("The molecule must have at least and at most 1 conformation")