ss-main: added first pass

Sulstice · Mar 30, 2022 · 99d8402 · 99d8402
1 parent 3038eb0
commit 99d8402
Show file tree

Hide file tree

Showing 2 changed files with 20 additions and 2 deletions.
diff --git a/global_chem_extensions/global_chem_extensions/__init__.py b/global_chem_extensions/global_chem_extensions/__init__.py
@@ -8,6 +8,6 @@
 
 from global_chem_extensions.global_chem_extensions import GlobalChemExtensions
 
-__all__ = ['GlobalChemExtensions', 'CGenFFMolecule']
+__all__ = ['GlobalChemExtensions']
 
 __name__ = 'GlobalChemExtensions'
diff --git a/global_chem_extensions/global_chem_extensions/global_chem_extensions.py b/global_chem_extensions/global_chem_extensions/global_chem_extensions.py
@@ -455,4 +455,22 @@ def decode_smiles(
 
         decoded_list = encoder.decode()
 
-        return decoded_list
+        return decoded_list
+
+    @staticmethod
+    def initialize_cgenff_molecule(stream_file):
+
+        '''
+
+        Arguments:
+
+            stream_file (String): stream file from CGenFF
+
+        '''
+
+        cgenff_molecule = CGenFFMolecule(
+            stream_file=stream_file
+        )
+
+        return cgenff_molecule
+