-

app.py

@@ -20,24 +20,29 @@ This app generates SMILES strings from images of molecules ball-and-stick models
 """)
 col1, col2 = st.columns(2)
 gen_strategy = col1.selectbox("Select a generative strategy", ("Beam Search", "Sampling", "Greedy Search"))
-model = col2.selectbox("Select a model", ("V1", "V2"))
-uploaded_file = st.file_uploader("Upload an image", type=["png", "jpg", "jpeg"])
-if uploaded_file:
-    start_time = time.time()
-    image = Image.open(uploaded_file)
+temp = col2.slider("Temperature", 0.0, 2.0, 1.0)
+uploaded_file = st.file_uploader("Upload an image", type=["png", "jpg", "jpeg", "webp", "heic"])
+col1, col2 = st.columns(2)
+col1.checkbox("Use for Model Training", value=True, help="If checked, the image will be reviewed by our team and used for model training. When checked, do not upload any sensitive or personal data.")
+button = col2.button("Submit")
+if button:
+    if uploaded_file:
+        start_time = time.time()
+        image = Image.open(uploaded_file)
+
+        options = ["CC(=O)OC1=CC=CC=C1C(=C)C(=O)O", "CC(=O)", "CC(=O)O", "CC(=O)C", "CC(=O)C1=CC=CC=C1"]
+        grid = [st.columns(2) for _ in range(len(options) // 3 + 1)]
+        cols = [col for row in grid for col in row]
 
-    options = ["CC(=O)OC1=CC=CC=C1C(=C)C(=O)O", "CC(=O)", "CC(=O)O", "CC(=O)C", "CC(=O)C1=CC=CC=C1"]
-    grid = [st.columns(2) for _ in range(len(options) // 3 + 1)]
-    cols = [col for row in grid for col in row]
+        for i, (smiles, col) in enumerate(zip(options, cols)):
+            cid = pcp.get_compounds(smiles, 'smiles')
+            name = cid[0].synonyms[0]
+            col.markdown("## Option {}: {}".format(i + 1, name))
+            m = Chem.MolFromSmiles(smiles)
+            img = Draw.MolToImage(m)
+            col.image(img, use_container_width=False)
+            pubchem_url = "https://pubchem.ncbi.nlm.nih.gov/compound/{}".format(cid[0].cid)
+            col.markdown("[PubChem]({})".format(pubchem_url))     
 
-    for i, (smiles, col) in enumerate(zip(options, cols)):
-        cid = pcp.get_compounds(smiles, 'smiles')
-        name = cid[0].synonyms[0]
-        col.markdown("## Option {}: {}".format(i + 1, name))
-        m = Chem.MolFromSmiles(smiles)
-        img = Draw.MolToImage(m)
-        col.image(img, use_container_width=False)
-        pubchem_url = "https://pubchem.ncbi.nlm.nih.gov/compound/{}".format(cid[0].cid)
-        col.markdown("[PubChem Link]({})".format(pubchem_url))
-    st.markdown("---")
-    st.markdown("Taken {} seconds".format(round(time.time() - start_time, 2)))
+        st.markdown("---")
+        st.markdown("Taken {} seconds".format(round(time.time() - start_time, 2)))