# -*- 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 # 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: st.subheader("🔍**Search papers or molecules**") text_search = st.text_input(label="_", value="",label_visibility="hidden" ) 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.markdown('👆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 ) st.header("📋**Input the SMILES of Molecule**") col3, col4= st.columns(2) with col3: molecule = st.text_input(label="*",label_visibility="hidden") with col4: st.markdown('👇An example of Y6.') if st.button("🙋♂️**Example**"): molecule = 'O=C(C(C=C(F)C(F)=C1)=C1C/2=C(C#N)/C#N)C2=C/C3=C(CCCCCCCCCCC)C(S4)=C(S3)C5=C4C6=C(N5CC(CC)CCCC)C7=C(C(SC8=C9SC(/C=C%10C(C(C=C(F)C(F)=C%11)=C%11C\%10=C(C#N)C#N)=O)=C8CCCCCCCCCCC)=C9N7CC(CC)CCCC)C%12=NSN=C6%12' smile_code = st_ketcher(molecule) st.subheader(f"✨**Smiles code**: {smile_code}") mol = rdkit.Chem.MolFromSmiles(smile_code) if mol is None: st.subheader('**❗The SMILES is ERROR❗**') else: try : P = RF.main( str(smile_code ) ) st.subheader(f"⚡**PCE predicted by RF**: {P}") except: st.subheader(f"⚡**PCE predicted by RF**: [Running]") try: pce = abcBERT.main( str(smile_code ) ) st.subheader(f"⚡**PCE predicted by abcBERT**: {pce}") except: st.subheader(f"⚡**PCE predicted by abcBERT**: [Running]")