ss-main: added depedency

Global-Chem · Apr 5, 2022 · b4f2239 · b4f2239
1 parent 098a684
commit b4f2239
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Showing 2 changed files with 4 additions and 3 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
@@ -252,22 +252,23 @@ def validate_molvs(self):
 
         return validate_smiles(self.smiles)
 
-    def draw_cgenff_molecule(self):
+    def draw_cgenff_molecule(self, height=400, width=400):
 
         '''
 
         Draw the CGenFF Molecule
 
         Returns:
             SVG (IPython Object): SVG Object for the jupyter notebook
+            molSize (Tuple): Size of the molecule
 
         '''
 
         if self.cgenff_molecule:
 
             hetereo_atom_types = [i for i in self.cgenff_molecule.atoms if i.split()[2][0] != 'H']
 
-            return SVG(GlobalChemMolecule.mol_to_svg(self.molecule, hetereo_atom_types, self.name))
+            return SVG(GlobalChemMolecule.mol_to_svg(self.molecule, hetereo_atom_types, self.name, molSize=(height, width)))
 
     @staticmethod
     def mol_to_svg(mol, atom_types, name, molSize = (400,400), kekulize = True):

diff --git a/global_chem_extensions/setup.py b/global_chem_extensions/setup.py
@@ -36,7 +36,7 @@
 # ----
 setup(
     name="global_chem_extensions",
-    version="0.9.8.1",
+    version="0.9.8.2",
     packages=find_packages(),
     license='MPL 2.0',
     author="Suliman Sharif",