bf nomin

dkoes · May 14, 2017 · ea82e84 · ea82e84
1 parent 53ff0ec
commit ea82e84
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/rdconf.py b/rdconf.py
@@ -102,7 +102,7 @@ def getRMS(mol, c1,c2):
                 #not passing confID only minimizes the first conformer
                 if options.nomin:
                     cenergy.append(conf)
-                if options.mmff:
+                elif options.mmff:
                     converged =  Chem.MMFFOptimizeMolecule(mol,confId=conf)
                     mp = Chem.MMFFGetMoleculeProperties(mol)
                     cenergy.append(Chem.MMFFGetMoleculeForceField(mol,mp,confId=conf).CalcEnergy())