Upload app.py

app.py

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+# -*- 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]")