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Update app.py
Browse files
app.py
CHANGED
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@@ -137,16 +137,16 @@ def similars_node(state: State) -> State:
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smiles = res[0].smiles
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state["query_smiles"] = smiles
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print('got smiles! ', smiles)
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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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else:
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print('trying with smiles')
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res = pcp.get_compounds(smiles, "smiles", searchtype="similarity",listkey_count=50)
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props_string = f'The following molecules are similar to {smiles}: \n'
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print('got similar molecules with smiles')
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smiles = res[0].smiles
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state["query_smiles"] = smiles
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print('got smiles! ', smiles)
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print('trying with smiles')
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res = pcp.get_compounds(smiles, "smiles", searchtype="similarity",listkey_count=50)
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props_string = f'The following molecules are similar to {smiles}: \n'
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print('got similar molecules with smiles')
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except:
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print('Not enough information to run similars tool with name')
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else:
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print('trying with smiles')
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smiles = state["query_smiles"]
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res = pcp.get_compounds(smiles, "smiles", searchtype="similarity",listkey_count=50)
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props_string = f'The following molecules are similar to {smiles}: \n'
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print('got similar molecules with smiles')
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