app.py

# -*- coding: utf-8 -*-
import streamlit as st
import pandas as pd
import rdkit
import streamlit_ketcher
from streamlit_ketcher import st_ketcher
import abcBERT
import RF
from streamlit_gsheets import GSheetsConnection

# Page setup
st.set_page_config(page_title="DeepAcceptor", page_icon="🔋", layout="wide")
st.title("🔋DeepAcceptor")

# Connect to the Google Sheet
url1 = r"https://docs.google.com/spreadsheets/d/1YOEIg0nMTSPkAOr8wkqxQRLuUhys3-J0I-KPEpmzPLw/gviz/tq?tqx=out:csv&sheet=accept"
url = r"https://docs.google.com/spreadsheets/d/1YOEIg0nMTSPkAOr8wkqxQRLuUhys3-J0I-KPEpmzPLw/gviz/tq?tqx=out:csv&sheet=111"
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["name"].str.contains(text_search)
	m2 = df1["reference"].str.contains(text_search)
	df_search = df1[m1 | m2]
with col2:

	st.link_button("📝**DATABASE**",  r"https://docs.google.com/spreadsheets/d/1YOEIg0nMTSPkAOr8wkqxQRLuUhys3-J0I-KPEpmzPLw")
	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")
edited_df.to_csv(url)
st.download_button(
    "⬇️ Download edited files as .csv", edited_df.to_csv(), "edited_df.csv", use_container_width=True
)

molecule = st.text_input("📋**Molecule**")
smile_code = st_ketcher(molecule)
st.subheader(f"✨**Smiles code**: {smile_code}")
try :
	P = RF.main( str(smile_code ) )
	st.header(f":blue[⚡**PCE predicted by RF**]: {P}")
except:
	st.header(f":blue[⚡**PCE predicted by RF**]: :red[Running]")
try:
    pce = abcBERT.main( str(smile_code ) )
    st.header(f":blue[⚡**PCE predicted by abcBERT**]: {pce}")
except:
    st.header(f":blue[⚡**PCE predicted by abcBERT**]:  :red[Running]")