Update app.py

app.py

@@ -182,6 +182,50 @@ def render_3d(smi):
     #                              'fontOpacity':1,'borderThickness':0.0,'inFront':'true','showBackground':'true'})
 
     showmol(xyzview,height=400,width=400)
+    
+def render_4d(smi):
+    mol = Chem.MolFromSmiles(smi)
+
+    if Hydrogen:
+        mol = Chem.AddHs(mol)
+    else:
+        pass
+
+    AllChem.EmbedMolecule(mol)
+    mblock = Chem.MolToMolBlock(mol)
+
+    xyzview = py3Dmol.view( width=400, height=400)
+    xyzview.addModel(mblock, 'mol')
+
+
+    xyzview.setStyle({"stick": {'color': '#CA86FF'}, "sphere": {"scale": 0.28, "color":"white"}})
+    xyzview.setViewStyle({"style": "outline", "color": "#CA86FF", "width": 0.04})
+    xyzview.setBackgroundColor(bcolor)
+    if box:
+        xyzview.addBox({'center': {'x': 0,'y': 0,'z': 0},
+                    # 'dimensions': {'w': 1, 'h': 1, 'd': 1}, # scalars
+                    'dimensions': {'w': {'x': 8, 'y': 8, 'z': 0}, #[1, 1, 0], #np.array([1,1,0]),
+                                   'h': {'x': 8, 'y': -8, 'z': 0}, # [1, -1, 0], #np.array([1,-1,0]),
+                                   'd': {'x': 0, 'y': 0, 'z': 8}, # [0, 0, 1], #np.array([0,0,1]),
+                                   },
+                    'color': '#C791FB',
+                    'alpha': 0.5,
+                    })
+    else:
+        pass
+    xyzview.rotate(23, {'x': 1, 'y': 1, 'z': 1})
+    xyzview.zoomTo()
+
+    if spin:
+        xyzview.spin(True)
+    else:
+        xyzview.spin(False)
+    xyzview.addPropertyLabels('elem',{},{'backgroundOpacity':0, 'fontSize':8, 'fontColor':'gray','alignment':'center','bold':True})
+    #xyzview.addLabel(stan_smiles, {'position': {'x': -6.89, 'y': 0.75, 'z': 0.35},
+    #                              'backgroundColor': '#515151', 'backgroundOpacity': 0.5,'fontSize':18,'fontColor':'#F9F7F7 ',
+    #                              'fontOpacity':1,'borderThickness':0.0,'inFront':'true','showBackground':'true'})
+
+    showmol(xyzview,height=400,width=400)
 
 blk2 = render_2d(smiles)