initialize simple plotting of drug
Browse files
app.py
CHANGED
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@@ -41,11 +41,25 @@ def about_page():
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well-known benchmarks, particularly in zero-shot settings for unseen protein targets.
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"""
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# example proteins ["HXHVWPVQDAKARFSEFLDACITEGPQIVSRRGAEEAVLVPIGEWRRLQAAA"], ["AHKLFIGGLPNYLNDDQVKELLTSFGPLKAFNLVKDSATGLSKGYAFCEYVDINVTDQAIAGLNGMQLGDKKLLVQRASVGAKNA"]
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page_names_to_func = {
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'About': about_page
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}
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selected_page = st.sidebar.selectbox('Choose function', page_names_to_func.keys())
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well-known benchmarks, particularly in zero-shot settings for unseen protein targets.
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"""
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)
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def display_dti():
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smiles = st.text_input("Enter the SMILES of the query drug compound", value="CC(=O)OC1=CC=CC=C1C(=O)O", placeholder="CC(=O)OC1=CC=CC=C1C(=O)O")
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if smiles:
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mol = Chem.MolFromSmiles(smiles)
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mol_img = Chem.Draw.MolToImage(mol)
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sequence = st.text_input("Enter the amino-acid sequence of the query protein target", value="HXHVWPVQDAKARFSEFLDACITEGPQIVSRRGAEEAVLVPIGEWRRLQAAA", placeholder="HXHVWPVQDAKARFSEFLDACITEGPQIVSRRGAEEAVLVPIGEWRRLQAAA")
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if sequence:
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st.markdown(f'TODO plot {sequence}')
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# example proteins ["HXHVWPVQDAKARFSEFLDACITEGPQIVSRRGAEEAVLVPIGEWRRLQAAA"], ["AHKLFIGGLPNYLNDDQVKELLTSFGPLKAFNLVKDSATGLSKGYAFCEYVDINVTDQAIAGLNGMQLGDKKLLVQRASVGAKNA"]
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page_names_to_func = {
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'About': about_page,
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'Display DTI': display_dti
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}
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selected_page = st.sidebar.selectbox('Choose function', page_names_to_func.keys())
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