heterocycles canonic charge (#187)

* charges canonicalization * fixed thiele. Co-authored-by: zandmitrij <zandmitrij@gmail.com>
cimm-kzn · Jul 4, 2021 · 0ba5060 · 0ba5060
1 parent 03106d7
commit 0ba5060
Show file tree

Hide file tree

Showing 5 changed files with 431 additions and 5 deletions.
diff --git a/CGRtools/algorithms/aromatics.py b/CGRtools/algorithms/aromatics.py
@@ -237,7 +237,8 @@ def thiele(self: 'MoleculeContainer', *, fix_tautomers=True, fix_metal_organics=
                     for n in ring:
                         sh[n] = 4
                     break
-
+        if freaks:
+            self.flush_cache()  # flush again
         self._fix_stereo()  # check if any stereo centers vanished.
         return True