Add application file

README.md

@@ -1,12 +1 @@
----
-title: Openbabel Test
-emoji: 🔥
-colorFrom: pink
-colorTo: purple
-sdk: streamlit
-sdk_version: 1.40.1
-app_file: app.py
-pinned: false
----
-
-Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
+# openbabel_demo

demo.sdf

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+$$$$
+C1C(=NN2C(=NN=C2S1)C3=CC=CC=N3)C4=CC5=C(C=C4)OCO5
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+$$$$

requirements.txt

@@ -0,0 +1,2 @@
+streamlit
+openbabel-wheel

st_openbabel_demo.py

@@ -0,0 +1,44 @@
+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)
+
+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.")