cafierom commited on
Commit
cbd4bf2
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verified ·
1 Parent(s): 8fd994c

Update app.py

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Files changed (1) hide show
  1. app.py +10 -8
app.py CHANGED
@@ -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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- x = 2
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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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- print('Not enough information to run similars tool')
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- return state
 
 
 
 
 
 
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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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