Different fingerprints results from PubChemFingerprints.py and PubChemPy module.

[jslee-hits]

When I tested a molecule(aspirin) to get fingerprints by using PubChemFingerprints.py and pubchempy module, I have got a problem.

There are some differences between two FP results.

I have attached my test code which consists of PubChemFingerprints.py + my def to calculate pubchempy FP.

# ------------------------------------

def pubchem_fp(mol):
   import pubchempy as pcp

   smi = Chem.MolToSmiles(mol)
   pubchem_compound = pcp.get_compounds(smi, "smiles")[0]
   feature = [int(bit) for bit in pubchem_compound.cactvs_fingerprint]

   return feature

if __name__ == "__main__":
   SMILES = "CC(=O)OC1=CC=CC=C1C(=O)O"
   mol = Chem.MolFromSmiles(SMILES)
   mol2 = Chem.AddHs(mol)
   result = calcPubChemFingerAll(mol2)

   pcp_result= pubchem_fp(mol2)

   print(result[:15])
   print(pcp_result[:15])

# ------------------------------------

Results:
[1, 1, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0]
[1, 1, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 0]

Results of index 10, 11 are different.

Can you help me?