Update app.py
Browse files
app.py
CHANGED
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@@ -53,6 +53,10 @@ if option ==":black[**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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try:
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pce = run.smiles_aas_test( str(acceptor ), str(donor) )
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st.subheader(f"⚡**PCE**: ``{pce}``")
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except:
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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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try:
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mola = Chem.MolFromSmiles(acceptor)
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acceptor = Chem.MolToSmiles(mola)
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mold = Chem.MolFromSmiles(donor)
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donor = Chem.MolToSmiles(mold)
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pce = run.smiles_aas_test( str(acceptor ), str(donor) )
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st.subheader(f"⚡**PCE**: ``{pce}``")
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except:
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