ss-main: added depedency

Sulstice · Apr 10, 2022 · ef4a8f9 · ef4a8f9
1 parent ef65306
commit ef4a8f9
Show file tree

Hide file tree

Showing 2 changed files with 20 additions and 12 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
@@ -9,16 +9,6 @@
 
 from IPython.display import SVG
 
-# Conversion SMILES Imports
-# -------------------------
-
-import deepsmiles
-import selfies as sf
-import partialsmiles as ps
-
-from pysmiles import read_smiles
-from molvs import validate_smiles
-
 # RDKit Imports
 # -------------
 
@@ -81,7 +71,7 @@ def __init__(
 
         # Converters
 
-        self.converter = deepsmiles.Converter(rings=True, branches=True)
+        self.converter = None
 
     def get_attributes(self):
 
@@ -201,6 +191,8 @@ def get_partial_smiles(self, partial=None):
             partial (Bool): whether the user is passing in partial SMILES
         '''
 
+        import partialsmiles as ps
+
         return ps.ParseSmiles(self.smiles, partial=partial)
 
     def get_pysmiles(self):
@@ -211,6 +203,8 @@ def get_pysmiles(self):
 
         '''
 
+        from pysmiles import read_smiles
+
         return read_smiles(self.smiles)
 
     def encode_deep_smiles(self):
@@ -221,6 +215,10 @@ def encode_deep_smiles(self):
 
         '''
 
+        import deepsmiles
+
+        self.converter = deepsmiles.Converter(rings=True, branches=True)
+
         return self.converter.encode(self.smiles)
 
     def decode_deep_smiles(self):
@@ -231,6 +229,10 @@ def decode_deep_smiles(self):
 
         '''
 
+        import deepsmiles
+
+        self.converter = deepsmiles.Converter(rings=True, branches=True)
+
         return self.converter.decode(self.smiles)
 
     def encode_selfies(self):
@@ -241,6 +243,8 @@ def encode_selfies(self):
 
         '''
 
+        import selfies as sf
+
         return sf.encoder(self.smiles)
 
     def decode_selfies(self):
@@ -251,6 +255,8 @@ def decode_selfies(self):
 
         '''
 
+        import selfies as sf
+
         return sf.decoder(self.smiles)
 
     def validate_molvs(self):
@@ -261,6 +267,8 @@ def validate_molvs(self):
 
         '''
 
+        from molvs import validate_smiles
+
         return validate_smiles(self.smiles)
 
     def draw_cgenff_molecule(self, height=400, width=400):

diff --git a/global_chem_extensions/setup.py b/global_chem_extensions/setup.py
@@ -36,7 +36,7 @@
 # ----
 setup(
     name="global_chem_extensions",
-    version="0.9.9.6",
+    version="0.9.9.7",
     packages=find_packages(),
     license='MPL 2.0',
     author="Suliman Sharif",