catch kekulize error in MolToV3KMolBlock

rinikerlab · Apr 3, 2024 · d62616e · d62616e
1 parent bf702d0
commit d62616e
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/lwreg/utils.py b/lwreg/utils.py
@@ -51,6 +51,7 @@
 }
 
 from rdkit.Chem.RegistrationHash import HashLayer
+from rdkit.Chem import KekulizeException
 
 
 class RegistrationFailureReasons(enum.Enum):
@@ -483,7 +484,10 @@ def _register_mol(tpl,
             Chem.AssignStereochemistryFrom3D(sMol, confId)
         if sMol is None:
             return None, None
-        molb = Chem.MolToV3KMolBlock(sMol, confId=confId)
+        try:
+            molb = Chem.MolToV3KMolBlock(sMol, confId=confId)
+        except KekulizeException:
+            return None, None
 
         mhash, layers = hash_mol(sMol, escape=escape, config=config)