Remove / from augmented InChIKey.

These are used as filenames and having slashes in is bad.
Maybe a dash would look nice, but this way (nothing) is consistent
with the RMG-Java implementation, which should help future interactions
such as sharing gaussian files (if that ever becomes feasible).

Author: rwest

rmgpy/molecule.py

@@ -1077,7 +1077,7 @@ def toAugmentedInChIKey(self):
         radicalNumber = sum([i.radicalElectrons for i in self.atoms])
 
         if radicalNumber >= 2:
-            return key+'/mult'+str(radicalNumber+1)
+            return key+'mult'+str(radicalNumber+1)
         else:
             return key
 

unittest/moleculeTest.py

@@ -894,14 +894,14 @@ def testAugmentedInChI(self):
 
     def testAugmentedInChIKey(self):
         """
-        Test that Augmented InChI Key generation is printing the /mult layer
+        Test that Augmented InChI Key generation is printing the mult layer
         """
         mol = Molecule().fromAdjacencyList("""
             1     C     1 {2,S}
             2     C     1 {1,S}
         """)
 
-        self.assertEqual(mol.toAugmentedInChIKey(), 'VGGSQFUCUMXWEO-UHFFFAOYSA/mult3')
+        self.assertEqual(mol.toAugmentedInChIKey(), 'VGGSQFUCUMXWEO-UHFFFAOYSAmult3')
 ################################################################################
 
 class TestMoleculeSymmetry(unittest.TestCase):