error in numpy/ list multiplication inside mutate_smi_list

[sofroniewn]

Hello, I am trying to run the provided example, but get the following error

$ python ./example.py
    Unique and valid fragments generated: 107308
    Unique and valid fragments generated: 107308
On generation 0/200
/Users/nsofroniew/opt/anaconda3/envs/chem/lib/python3.9/site-packages/janus/janus.py:457: RuntimeWarning: overflow encountered in power
  prob_ = 1.0 / (3.0 ** ((F_50_val - fitness) / (F_50_val - F_25_val)) + 1)
    (Explr) Top Fitness: 15.811199999999957
    (Explr) Top Smile: CCCCCCCCCCCCCCCCOP(=O)(O)Oc1ccc(C=Cc2ccc(OP(=O)(O)OCCCCCCCCCCCCCCCC)cc2)cc1
Traceback (most recent call last):
  File "/Users/nsofroniew/Documents/code/chem/janus/tests/./example.py", line 81, in <module>
  File "/Users/nsofroniew/opt/anaconda3/envs/chem/lib/python3.9/site-packages/janus/janus.py", line 317, in run
    mut_smi_loc = self.mutate_smi_list(smiles_local_search, "local")
  File "/Users/nsofroniew/opt/anaconda3/envs/chem/lib/python3.9/site-packages/janus/janus.py", line 137, in mutate_smi_list
    smi_list = smi_list * num_random_samples
numpy.core._exceptions._UFuncNoLoopError: ufunc 'multiply' did not contain a loop with signature matching types (dtype('<U98'), dtype('int64')) -> None

It looks like smi_list has become a numpy array, which is unintended and it should be a list. This can be fixed by making this line

JANUS/src/janus/janus.py

Line 137 in a52e599

smi_list = smi_list * num_random_samples

be

    smi_list = list(smi_list) * num_random_samples

There could be other, more desirable fixes that avoid this problem altogether. I am happy to submit a PR if this fix is desired though.

[sofroniewn]

Looks like the array in question might come from

JANUS/src/janus/janus.py

Line 294 in a52e599

population_sort = np.array(self.population)[idx_sort]

[gkwt]

Thanks for reporting this issue. It will be fixed in the next push!