Update app.py

app.py

@@ -86,6 +86,16 @@ def POMPredicter(POMFinder, Gr, y_onehotenc_cat):
     
     return res, y_pred_proba
 
+# Define a download button to download the file
+def download_button(file_name, button_text):
+    with open(file_name, "rb") as f:
+        bytes = f.read()
+        st.download_button(
+        label=button_text,
+        data=bytes,
+        file_name=file_name,
+        mime="text/xyz",)
+
 
 st.title('POMFinder')
 st.write('Welcome to POMFinder which is a tree-based supervised learning algorithm that can predict the polyoxometalate cluster from a Pair Distribution Function.')
@@ -124,6 +134,9 @@ else:
     r, Gr = PDF_Preparation(args.data, args.Qmin, args.Qmax, args.Qdamp, rmax=10, nyquist=args.nyquist)
     res, y_pred_proba = POMPredicter(POMFinder, Gr, y_onehotenc_cat);
 
+    # Download the structural database
+    download_button("COD_ICSD_XYZs_POMs_unique99.zip", "Download structural database")
+
 
 st.subheader('Cite')