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dkoes · May 9, 2017 · 53ff0ec · 53ff0ec
1 parent bb6668d
commit 53ff0ec
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/rdconf.py b/rdconf.py
@@ -101,7 +101,7 @@ def getRMS(mol, c1,c2):
             for conf in cids:
                 #not passing confID only minimizes the first conformer
                 if options.nomin:
-                    cenergy.append(cid)
+                    cenergy.append(conf)
                 if options.mmff:
                     converged =  Chem.MMFFOptimizeMolecule(mol,confId=conf)
                     mp = Chem.MMFFGetMoleculeProperties(mol)