Update app.py
Browse files
app.py
CHANGED
@@ -49,19 +49,23 @@ with col4:
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option ="example"
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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'
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do = 'CCCCC(CC)CC1=C(F)C=C(C2=C3C=C(C4=CC=C(C5=C6C(=O)C7=C(CC(CC)CCCC)SC(CC(CC)CCCC)=C7C(=O)C6=C(C6=CC=C(C)S6)S5)S4)SC3=C(C3=CC(F)=C(CC(CC)CCCC)S3)C3=C2SC(C)=C3)S1'
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-
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if option =="🎈Acceptor":
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st.subheader("👨🔬**Input the SMILES of Acceptor Molecule**")
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molecule = st.text_input("👨🔬**Input the SMILES of Acceptor Molecule**", label_visibility="hidden" )
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acceptor= st_ketcher(molecule )
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st.subheader(f"🏆**New SMILES of edited acceptor molecules**: {acceptor}")
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st.subheader(":black[**🧡Input the SMILES of Donor Molecule**]")
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donor= st.text_input(":black[**🧡Input the SMILES of Donor Molecule**]", label_visibility="hidden")
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if option =="🎈Donor":
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st.subheader("👨🔬**Input the SMILES of Donor Molecule**" )
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do= st.text_input("👨🔬**Input the SMILES of Donor Molecule**" , label_visibility="hidden")
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donor = st_ketcher(do)
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st.subheader(f"🏆**New SMILES of edited donor molecules**: {donor}")
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st.subheader(":black[**🧡Input the SMILES of Acceptor Molecule**]")
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acceptor = st.text_input(":black[**🧡Input the SMILES of Acceptor Molecule**]", label_visibility="hidden")
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if option =="example":
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option ="example"
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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'
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do = 'CCCCC(CC)CC1=C(F)C=C(C2=C3C=C(C4=CC=C(C5=C6C(=O)C7=C(CC(CC)CCCC)SC(CC(CC)CCCC)=C7C(=O)C6=C(C6=CC=C(C)S6)S5)S4)SC3=C(C3=CC(F)=C(CC(CC)CCCC)S3)C3=C2SC(C)=C3)S1'
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+
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if option =="🎈Acceptor":
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st.subheader("👨🔬**Input the SMILES of Acceptor Molecule**")
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molecule = st.text_input("👨🔬**Input the SMILES of Acceptor Molecule**", label_visibility="hidden" )
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acceptor= st_ketcher(molecule )
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st.subheader("💗**PCE prediction**")
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st.subheader(f"🏆**New SMILES of edited acceptor molecules**: {acceptor}")
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st.subheader(":black[**🧡Input the SMILES of Donor Molecule**]")
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donor= st.text_input(":black[**🧡Input the SMILES of Donor Molecule**]", label_visibility="hidden")
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if option =="🎈Donor":
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st.subheader("👨🔬**Input the SMILES of Donor Molecule**" )
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do= st.text_input("👨🔬**Input the SMILES of Donor Molecule**" , label_visibility="hidden")
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donor = st_ketcher(do)
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st.subheader("💗**PCE prediction**")
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st.subheader(f"🏆**New SMILES of edited donor molecules**: {donor}")
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+
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st.subheader(":black[**🧡Input the SMILES of Acceptor Molecule**]")
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acceptor = st.text_input(":black[**🧡Input the SMILES of Acceptor Molecule**]", label_visibility="hidden")
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if option =="example":
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