Update app.py

app.py

@@ -1,14 +1,13 @@
 import streamlit as st
+import ipywidgets
 import py3Dmol
+
 from rdkit import Chem
 from rdkit.Chem import Draw
 from PIL import Image
 from rdkit import Chem
 from rdkit.Chem import AllChem
-
 from ipywidgets import interact,fixed,IntSlider
-import ipywidgets
-
 
 def smi2conf(smiles):
     '''Convert SMILES to rdkit.Mol with 3D coordinates'''
@@ -46,18 +45,20 @@ def MolTo3DView(mol, size=(300, 300), style="stick", surface=False, opacity=0.5)
     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()
-            
+
+def style_selector(idx, s):
+    conf = confs[idx]
+    return MolTo3DView(conf, style=s).show()
+              
 @interact
 def smi2viewer(smi='CC=O'):
     try:
@@ -65,7 +66,8 @@ def smi2viewer(smi='CC=O'):
         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')
@@ -76,15 +78,11 @@ 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 = MolTo3DView(conf, size=(600, 300), style='sphere')
 viewer.show()
 
@@ -98,7 +96,6 @@ confs = [smi2conf(s) for s in smis]
 
 interact(conf_viewer, idx=ipywidgets.IntSlider(min=0,max=len(class_0_list)-1, step=1))
 
-
 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',
     'CC(NCCNCC1=CC=C(OCC2=C(C)C(C3=CC=CC=C3)=CC=C2)N=C1OC)=O',
     'Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN3C[C@H](O)C[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2OCCOc2c1',
@@ -107,9 +104,6 @@ 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 style_selector(idx, s):
-    conf = confs[idx]
-    return MolTo3DView(conf, style=s).show()
 
 interact(style_selector, 
          idx=ipywidgets.IntSlider(min=0,max=len(class_0_list)-1, step=1),
@@ -117,7 +111,3 @@ interact(style_selector,
             options=['line', 'stick', 'sphere'],
             value='line',
             description='Style:'))
-            
-            
-
-