Update

app.py

@@ -1,9 +1,9 @@
 import streamlit as st
-#import pandas as pd
-#import tempfile
+import pandas as pd
+import tempfile
 
 from openbabel import pybel
-#from st_table_select_cell import st_table_select_cell
+from st_table_select_cell import st_table_select_cell
 
 st.header("Openbabel test")
 st.write("Select a molecul to visualize:")
@@ -16,29 +16,27 @@ molecules = pybel.readfile("sdf","demo.sdf")
 moleculeList = []
 for item in molecules:
     moleculeList.append(item)
-
-st.write(moleculeList[0].molwt)
     
 # Prepare a dataframe:
-#data = pd.DataFrame({'Molecules':["molecule "+str(i) for i in range(len(moleculeList))]})
-
-#col1, col2 = st.columns(2)
-
-#with col1:
-#    # Show table and get user selected cell:
-#    selectedCell = st_table_select_cell(data)
-#    if selectedCell != False:
-#        
-#        # Visualize a molecule using a temporary file:
-#        file = tempfile.NamedTemporaryFile(suffix = ".png", delete = True)
-#        
-#        st.write(str("temporary file name is " + file.name))
-#        
-#        moleculeList[int(selectedCell["rowId"])].draw(show = False, filename = file.name)
-#        
-#        st.image(file.name, caption="Visualization")
-#        
-#with col2:
-#    st.write("Select a subgraph:")
-#    
-#    st.write("To be done.")
+data = pd.DataFrame({'Molecules':["molecule "+str(i) for i in range(len(moleculeList))]})
+
+col1, col2 = st.columns(2)
+
+with col1:
+    # Show table and get user selected cell:
+    selectedCell = st_table_select_cell(data)
+    if selectedCell != False:
+        
+        # Visualize a molecule using a temporary file:
+        file = tempfile.NamedTemporaryFile(suffix = ".png", delete = True)
+        
+        st.write(str("temporary file name is " + file.name))
+        
+        moleculeList[int(selectedCell["rowId"])].draw(show = False, filename = file.name)
+        
+        st.image(file.name, caption="Visualization")
+        
+with col2:
+    st.write("Select a subgraph:")
+    
+    st.write("To be done.")

st_openbabel_demo.py

@@ -1,42 +0,0 @@
-import streamlit as st
-import pandas as pd
-import tempfile
-
-from openbabel import pybel
-from st_table_select_cell import st_table_select_cell
-
-st.header("Openbabel test")
-st.write("Select a molecul to visualize:")
-
-# Open data in sdf format:
-molecules = pybel.readfile("sdf","demo.sdf")
-
-
-# Convert to a list of molecules:
-moleculeList = []
-for item in molecules:
-    moleculeList.append(item)
-    
-# Prepare a dataframe:
-data = pd.DataFrame({'Molecules':["molecule "+str(i) for i in range(len(moleculeList))]})
-
-col1, col2 = st.columns(2)
-
-with col1:
-    # Show table and get user selected cell:
-    selectedCell = st_table_select_cell(data)
-    if selectedCell != False:
-        
-        # Visualize a molecule using a temporary file:
-        file = tempfile.NamedTemporaryFile(suffix = ".png", delete = True)
-        
-        st.write(str("temporary file name is " + file.name))
-        
-        moleculeList[int(selectedCell["rowId"])].draw(show = False, filename = file.name)
-        
-        st.image(file.name, caption="Visualization")
-        
-with col2:
-    st.write("Select a subgraph:")
-    
-    st.write("To be done.")