From e49d2bdeff5456dba60fe7bb96eab72d388d65a8 Mon Sep 17 00:00:00 2001
From: Bryan Saldivar <bsaldivar.emc2@gmail.com>
Date: Mon, 10 Jul 2023 09:30:17 +0200
Subject: [PATCH] Update chemutils.py: Added clearAromaticFlags=True to get_mol

Fixing reported error: https://github.com/wengong-jin/hgraph2graph/issues/24
rdkit.Chem.rdchem.KekulizeException: Can't kekulize mol.  Unkekulized atoms: 4 5 6 7 18
---
 hgraph/chemutils.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/hgraph/chemutils.py b/hgraph/chemutils.py
index cd2689e..258fa7b 100644
--- a/hgraph/chemutils.py
+++ b/hgraph/chemutils.py
@@ -14,7 +14,7 @@ def set_atommap(mol, num=0):
 
 def get_mol(smiles):
     mol = Chem.MolFromSmiles(smiles)
-    if mol is not None: Chem.Kekulize(mol)
+    if mol is not None: Chem.Kekulize(mol,clearAromaticFlags=True)
     return mol
 
 def get_smiles(mol):