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Update app.py
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app.py
CHANGED
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@@ -127,21 +127,23 @@ def similars_node(state: State) -> State:
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print('===================================================')
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current_props_string = state["props_string"]
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-
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try:
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#while x == 2:
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if (state['query_smiles'] != None) and (state['query_smiles'] != '') and (state['query_smiles'] != 'None'):
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smiles = state["query_smiles"]
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res = pcp.get_compounds(smiles, "smiles", searchtype="similarity",listkey_count=20)
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props_string = f'The following molecules are similar to {smiles}: \n'
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elif (state['query_name'] != None) and (state['query_name'] != '') and (state['query_name'] != 'None'):
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name = state["query_name"]
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print('trying with name', name)
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res = pcp.get_compounds(name, "name", searchtype="similarity",listkey_count=20)
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props_string = f'The following molecules are similar to {name}: \n'
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else:
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sub_smiles = []
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print('===================================================')
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current_props_string = state["props_string"]
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print(state['query_name'])
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try:
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#while x == 2:
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if (state['query_smiles'] != None) and (state['query_smiles'] != '') and (state['query_smiles'] != 'None'):
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smiles = state["query_smiles"]
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res = pcp.get_compounds(smiles, "smiles", searchtype="similarity",listkey_count=20)
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props_string = f'The following molecules are similar to {smiles}: \n'
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# elif (state['query_name'] != None) and (state['query_name'] != '') and (state['query_name'] != 'None'):
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else:
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try:
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name = state["query_name"]
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print('trying with name', name)
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res = pcp.get_compounds(name, "name", searchtype="similarity",listkey_count=20)
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props_string = f'The following molecules are similar to {name}: \n'
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except:
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print('Not enough information to run similars tool')
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return state
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sub_smiles = []
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