fixed regression in smiles generation

cimm-kzn · Jan 30, 2021 · 1aa887b · 1aa887b
1 parent fdb814f
commit 1aa887b
Showing 1 changed file with 5 additions and 3 deletions.
diff --git a/CGRtools/algorithms/stereo.py b/CGRtools/algorithms/stereo.py
@@ -715,8 +715,10 @@ def _chiral_allenes(self) -> Set[int]:
         return self.__chiral_centers[2]
 
     @property
-    def _chiral_morgan(self) -> Dict[int, int]:
-        return self.__chiral_centers[3]
+    def _chiral_morgan(self: Union['MoleculeContainer', 'MoleculeStereo']) -> Dict[int, int]:
+        if self._atoms_stereo or self._allenes_stereo or self._cis_trans_stereo:
+            return self.__chiral_centers[3]
+        return self.atoms_order
 
     @cached_property
     def _stereo_axises(self: 'MoleculeContainer') -> Tuple[Tuple[Tuple[int, ...], ...], Tuple[Tuple[int, ...], ...]]:
@@ -857,7 +859,7 @@ def __stereo_axises(self: 'MoleculeContainer'):
         return axises
 
     @cached_property
-    def __chiral_centers(self: 'MoleculeContainer'):
+    def __chiral_centers(self: Union['MoleculeContainer', 'MoleculeStereo']):
         atoms_stereo = self._atoms_stereo
         cis_trans_stereo = self._cis_trans_stereo
         allenes_stereo = self._allenes_stereo