ss-main: added depedency

Sulstice · Apr 14, 2022 · 1c9d682 · 1c9d682
1 parent ba80f6f
commit 1c9d682
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/global_chem_extensions/global_chem_extensions/entities/molecule/molecule.py b/global_chem_extensions/global_chem_extensions/entities/molecule/molecule.py
@@ -340,7 +340,7 @@ def get_cgenff_cxsmiles(self):
             hetereo_atom_types = [i.split()[2] for i in self.cgenff_molecule.atoms if i.split()[2][0] != 'H']
 
             for idx, atom in enumerate(self.molecule.GetAtoms()):
-                atom.SetDoubleProp('atom_type', hetereo_atom_types[idx])
+                atom.SetProp('atom_type', hetereo_atom_types[idx])
                 atom.SetIntProp('atom_idx', idx)
 
         return Chem.MolToCXSmiles(self.molecule)
diff --git a/global_chem_extensions/setup.py b/global_chem_extensions/setup.py
@@ -36,7 +36,7 @@
 # ----
 setup(
     name="global_chem_extensions",
-    version="0.9.9.8.1",
+    version="0.9.9.8.2",
     packages=find_packages(),
     license='MPL 2.0',
     author="Suliman Sharif",