emmas96 commited on
Commit
40cf9b4
·
1 Parent(s): c0e52ad

initialize simple plotting of drug

Browse files
Files changed (1) hide show
  1. app.py +15 -1
app.py CHANGED
@@ -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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  )
 
 
 
 
 
 
 
 
 
 
 
 
 
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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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+
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+ def display_dti():
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+
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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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+
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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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+
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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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+
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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())