Update app.py

app.py

@@ -6,6 +6,10 @@ 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'''
     mol = Chem.MolFromSmiles(smiles)
@@ -65,12 +69,9 @@ def MolTo3DView(mol, size=(300, 300), style="stick", surface=False, opacity=0.5)
     viewer.zoomTo()
     return viewer
     
-viewer = MolTo3DView(conf, size=(600, 300), style='sphere')
+viewer = Chem.MolTo3DView(conf, size=(600, 300), style='sphere')
 viewer.show()
 
-from ipywidgets import interact,fixed,IntSlider
-import ipywidgets
-
 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',
@@ -81,12 +82,10 @@ confs = [smi2conf(s) for s in smis]
 
 def conf_viewer(idx):
     mol = confs[idx]
-    return MolTo3DView(mol).show()
+    return Chem.MolTo3DView(mol).show()
 
 interact(conf_viewer, idx=ipywidgets.IntSlider(min=0,max=len(class_0_list)-1, step=1))
 
-from ipywidgets import interact,fixed,IntSlider
-import ipywidgets
 
 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',
@@ -98,7 +97,7 @@ confs = [smi2conf(s) for s in smis]
 
 def style_selector(idx, s):
     conf = confs[idx]
-    return MolTo3DView(conf, style=s).show()
+    return Chem.MolTo3DView(conf, style=s).show()
 
 interact(style_selector, 
          idx=ipywidgets.IntSlider(min=0,max=len(class_0_list)-1, step=1),
@@ -113,7 +112,7 @@ interact(style_selector,
 def smi2viewer(smi='CC=O'):
     try:
         conf = smi2conf(smi)
-        return MolTo3DView(conf).show()
+        return Chem.MolTo3DView(conf).show()
     except:
         return None