Upload app.py

app.py

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+import streamlit as st
+import pandas as pd
+import rdkit
+import streamlit_ketcher
+from streamlit_ketcher import st_ketcher
+import run
+
+# Page setup
+st.set_page_config(page_title="DeepDAP", page_icon="🔋", layout="wide")
+st.title("🔋DeepDAP")
+
+# Connect to the Google Sheet
+
+url1= r"https://docs.google.com/spreadsheets/d/1AKkZS04VF3osFT36aNHIb4iUbV8D1uNfsldcpHXogj0/gviz/tq?tqx=out:csv&sheet=dap"
+df1 = pd.read_csv(url1, dtype=str, encoding='utf-8')
+col1, col2 = st.columns(2)
+with col1:
+	text_search = st.text_input("🔍Search papers or molecules", value="")
+	m1 = df1["Donor_Name"].str.contains(text_search)
+	m2 = df1["reference"].str.contains(text_search)
+	m3 = df1["Acceptor_Name"].str.contains(text_search)
+	df_search = df1[m1 | m2|m3]
+with col2:
+	st.link_button("📝DATABASE",  r"https://docs.google.com/spreadsheets/d/1AKkZS04VF3osFT36aNHIb4iUbV8D1uNfsldcpHXogj0")
+	st.caption('🎉If you want to update the database, click the button.')
+if text_search:
+    st.write(df_search)
+    st.download_button( "⬇️Download edited files as .csv", df_search.to_csv(), "df_search.csv", use_container_width=True)
+edited_df = st.data_editor(df1, num_rows="dynamic")
+
+st.download_button(
+    "⬇️ Download edited files as .csv", edited_df.to_csv(), "edited_df.csv", use_container_width=True
+)
+
+option = st.selectbox(
+   "👇Select the type of active layer...",
+   ("Donor", "Acceptor"), placeholder="Choose the type of active layer...",index = None
+)
+if option == 'Acceptor':
+
+	molecule = st.text_input("👨‍🔬Acceptor Molecule" )
+	acceptor= st_ketcher(molecule )
+	st.markdown(f"🏆New SMILES of edited acceptor molecules: {acceptor}")
+	donor= st.text_input("📋 Donor Molecule")
+if option =='Donor':
+	do= st.text_input("👨‍🔬Donor Molecule" )
+	donor = st_ketcher(do)
+	st.markdown(f"🏆New SMILES of edited donor molecules: {donor}")
+	acceptor = st.text_input("📋 Acceptor Molecule")
+try:
+    pce = run.smiles_aas_test( str(acceptor ), str(donor) )
+    st.markdown(f"⚡PCE: ``{pce}``")
+except:
+    st.markdown(f"⚡PCE:  None  ")