In line 48, the code mols = clean_mols(smiles) previously created a dictionary mapping SMILES to their molecule objects and returned a list of these dictionary values. This process altered the expected SMILES order and eliminated duplicates, which conflicted with the latter program parts that expected a certain order of SMILES.
In line 48, the code
mols = clean_mols(smiles)previously created a dictionary mapping SMILES to their molecule objects and returned a list of these dictionary values. This process altered the expected SMILES order and eliminated duplicates, which conflicted with the latter program parts that expected a certain order of SMILES.