No mol_fp module in _mp_decode.py

[SejeongPark8354]

I run optimize_ga.py for my molecule optimization.
But I got the error because no mol_fp module in _mp_decoe.py.

Traceback (most recent call last):
  File "/home/sejeong/codes/SynNet/scripts/optimize_ga.py", line 207, in <module>
    [decode.mol_fp(smi, args.radius, args.nbits) for smi in starting_smiles]
  File "/home/sejeong/codes/SynNet/scripts/optimize_ga.py", line 207, in <listcomp>
    [decode.mol_fp(smi, args.radius, args.nbits) for smi in starting_smiles]
AttributeError: module 'scripts._mp_decode' has no attribute 'mol_fp'

So, I changed the mol_fp to mol_fp function in predict_utils.py.

from syn_net.utils.predict_utils import mol_fp

            population = np.array(
                [mol_fp(smi, args.radius, args.nbits) for smi in starting_smiles]
            ) 

Then, I got the error like below.

Traceback (most recent call last):
  File "/home/sejeong/codes/SynNet/scripts/optimize_ga.py", line 210, in <module>
    population = population.reshape((population.shape[0], population.shape[2]))
IndexError: tuple index out of range

Can you help me with this error?

[rociomer]

Yes, I have just merged some changes that should fix this issue. The population array does not need to be reshaped here, so I just deleted that line and updated where mol_fp() is imported from.

[SejeongPark8354]

Thank you for your quick response.
After update the code related to mol_fp(), the previous error doesn't occur.
Thank you!!