From 22025a8d1f785cbddf68c2cd22710d19d1d7105e Mon Sep 17 00:00:00 2001
From: Sean Colby <sean.colby@pnnl.gov>
Date: Wed, 20 Sep 2023 13:50:41 -0700
Subject: [PATCH] Add method to add implicit hydrogens

---
 isicle/geometry.py | 21 +++++++++++++++++++++
 1 file changed, 21 insertions(+)

diff --git a/isicle/geometry.py b/isicle/geometry.py
index 3b575d0..ab96012 100644
--- a/isicle/geometry.py
+++ b/isicle/geometry.py
@@ -317,6 +317,27 @@ def _is_embedded(self):
             return True
         except:
             return False
+        
+    
+    def addHs(self):
+        """
+        Add implicit hydrogens to molecule.
+
+        Returns
+        -------
+         :obj:`~isicle.geometry.Geometry`
+            Molecule representation.
+
+        """
+
+        # Get copy of mol object
+        mol = self.to_mol()
+
+        # Add Hs with coordinates
+        mol = Chem.AddHs(mol, addCoords=True)
+
+        # Return new geometry instance
+        return self.__copy__(mol=mol)
 
     def initial_optimize(self, embed=False, forcefield="UFF", ff_iter=200):
         """