Update app.py

app.py

@@ -21,29 +21,6 @@ def smi2conf(smiles):
     else:
         return None
 
-smi = 'COc3nc(OCc2ccc(C#N)c(c1ccc(C(=O)O)cc1)c2P(=O)(O)O)ccc3C[NH2+]CC(I)NC(=O)C(F)(Cl)Br'
-conf = smi2conf(smi)
-viewer = MolTo3DView(conf, size=(600, 300), style='sphere')
-viewer.show()
-
-compound_smiles = 'c1cc(C(=O)O)c(OC(=O)C)cc1'
-m = Chem.MolFromSmiles(compound_smiles)
-im=Draw.MolToImage(m)
-st.image(im)
-
-
-def MakeMolecule(name, ingredients):
-  st.write(name)
-  m = Chem.MolFromSmiles(ingredients)
-  im=Draw.MolToImage(m)
-  st.image(im)
-
-MakeMolecule("Ethanol", "CCO")
-MakeMolecule("Acetic acid", "CC(=O)O")
-MakeMolecule("Cyclohexane", "C1CCCCC1")
-MakeMolecule("Pyridine", "c1cnccc1")
-
-
 def MolTo3DView(mol, size=(300, 300), style="stick", surface=False, opacity=0.5):
     """Draw molecule in 3D
     
@@ -68,8 +45,49 @@ def MolTo3DView(mol, size=(300, 300), style="stick", surface=False, opacity=0.5)
         viewer.addSurface(py3Dmol.SAS, {'opacity': opacity})
     viewer.zoomTo()
     return viewer
+
+    
+def MakeMolecule(name, ingredients):
+  st.write(name)
+  m = Chem.MolFromSmiles(ingredients)
+  im=Draw.MolToImage(m)
+  st.image(im)    
+
+    
+def conf_viewer(idx):
+    mol = confs[idx]
+    return MolTo3DView(mol).show()
+            
+@interact
+def smi2viewer(smi='CC=O'):
+    try:
+        conf = smi2conf(smi)
+        return MolTo3DView(conf).show()
+    except:
+        return None
+        
+        
+        
+smi = 'COc3nc(OCc2ccc(C#N)c(c1ccc(C(=O)O)cc1)c2P(=O)(O)O)ccc3C[NH2+]CC(I)NC(=O)C(F)(Cl)Br'
+conf = smi2conf(smi)
+viewer = MolTo3DView(conf, size=(600, 300), style='sphere')
+viewer.show()
+
+compound_smiles = 'c1cc(C(=O)O)c(OC(=O)C)cc1'
+m = Chem.MolFromSmiles(compound_smiles)
+im=Draw.MolToImage(m)
+st.image(im)
+
+
+
+MakeMolecule("Ethanol", "CCO")
+MakeMolecule("Acetic acid", "CC(=O)O")
+MakeMolecule("Cyclohexane", "C1CCCCC1")
+MakeMolecule("Pyridine", "c1cnccc1")
+
+
     
-viewer = Chem.MolTo3DView(conf, size=(600, 300), style='sphere')
+viewer = MolTo3DView(conf, size=(600, 300), style='sphere')
 viewer.show()
 
 smis = [ 'COc3nc(OCc2ccc(C#N)c(c1ccc(C(=O)O)cc1)c2P(=O)(O)O)ccc3C[NH2+]CC(I)NC(=O)C(F)(Cl)Br',
@@ -80,10 +98,6 @@ smis = [ 'COc3nc(OCc2ccc(C#N)c(c1ccc(C(=O)O)cc1)c2P(=O)(O)O)ccc3C[NH2+]CC(I)NC(=
     
 confs = [smi2conf(s) for s in smis]
 
-def conf_viewer(idx):
-    mol = confs[idx]
-    return Chem.MolTo3DView(mol).show()
-
 interact(conf_viewer, idx=ipywidgets.IntSlider(min=0,max=len(class_0_list)-1, step=1))
 
 
@@ -97,7 +111,7 @@ confs = [smi2conf(s) for s in smis]
 
 def style_selector(idx, s):
     conf = confs[idx]
-    return Chem.MolTo3DView(conf, style=s).show()
+    return MolTo3DView(conf, style=s).show()
 
 interact(style_selector, 
          idx=ipywidgets.IntSlider(min=0,max=len(class_0_list)-1, step=1),
@@ -107,14 +121,5 @@ interact(style_selector,
             description='Style:'))
             
             
-            
-@interact
-def smi2viewer(smi='CC=O'):
-    try:
-        conf = smi2conf(smi)
-        return Chem.MolTo3DView(conf).show()
-    except:
-        return None
-        
-        
+