Require atom style objects to have the same labels to match

rmgpy/molecule/fragment.py

@@ -93,6 +93,9 @@ def equivalent(self, other, strict=True):
         ``False`` otherwise. If `other` is an :class:`CuttingLabel` object, then all
         attributes must match exactly.
         """
+        if self.label != other.label:
+            return False
+
         if isinstance(other, CuttingLabel):
             return self.name == other.name
         else:

rmgpy/molecule/group.py

@@ -586,6 +586,10 @@ def equivalent(self, other, strict=True):
         if 'inRing' in self.props and 'inRing' in group.props:
             if self.props['inRing'] != group.props['inRing']:
                 return False
+
+        if self.label != group.label:
+            return False
+
         # Otherwise the two atom groups are equivalent
         return True
 
@@ -669,6 +673,10 @@ def is_specific_case_of(self, other):
                 return False
         elif 'inRing' not in self.props and 'inRing' in group.props:
             return False
+
+        if self.label != group.label:
+            return False
+
         # Otherwise self is in fact a specific case of other
         return True
 

rmgpy/molecule/molecule.py

@@ -229,6 +229,10 @@ def equivalent(self, other, strict=True):
         the element is compared and electrons are ignored.
         """
         cython.declare(atom=Atom, ap=gr.GroupAtom)
+
+        if self.label != other.label:
+            return False
+
         if isinstance(other, Atom):
             atom = other
             if strict:
@@ -290,6 +294,8 @@ def is_specific_case_of(self, other):
         :class:`GroupAtom` object, then the atom must match or be more
         specific than any of the combinations in the atom pattern.
         """
+        if self.label != other.label:
+            return False
         if isinstance(other, Atom):
             return self.equivalent(other)
         elif isinstance(other, gr.GroupAtom):