can't import joblib from sklearn.externals

[slchan3]

Hello Pat,

Many thanks for sharing your work on Free Wilson analysis!

I am trying it out.

1. I cloned your repository onto my computer.
2. I created a new rdkit environment by "conda create -c conda-forge -n freewilson rdkit"
3. I installed the dependencies as suggested, using "pip install docopt tqdm pyfancy sklearn scipy". Upon finishing, it says "Successfully installed docopt-0.6.2 joblib-1.1.0 pyfancy-2.4.5 scikit-learn-1.1.2 scipy-1.9.1 sklearn-0.0 threadpoolctl-3.1.0 tqdm-4.64.0" so I suppose it went well.
4. I tried to run the demo as suggested. I went into Free-Wilson/data/ and do "../free_wilson.py all --scaffold scaffold.mol --in fw_mols.smi --act fw_act.csv --prefix test"

Unfortunately it says "ImportError: cannot import name 'joblib' from 'sklearn.externals' (..../miniconda3/envs/freewilson/lib/python3.10/site-packages/sklearn/externals/init.py)
"
Just wonder what am I missing?

Thank you again!

Ling Chan

[slchan3]

After some searches, it turns out that I only need to change the lines
from sklearn.externals import joblib
to
import joblib
for the crash goes away. I assume that things are working.

[PatWalters]

Thanks for letting me know. I updated the code. Btw, there's a better Free-Wilson implementation in my Practical Cheminformatics Tutorials repo.

[slchan3]

Oh, actually thank you for sharing the package! Ling

…

On Mon, Sep 5, 2022 at 8:30 AM Patrick Walters ***@***.***> wrote: Thanks for letting me know. I updated the code. Btw, there's a better Free-Wilson implementation in my Practical Cheminformatics Tutorials <https://github.com/PatWalters/practical_cheminformatics_tutorials> repo. — Reply to this email directly, view it on GitHub <#8 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ARHCUCBYDZHJXDCNRV5U5M3V4YGZ5ANCNFSM5772QLGA> . You are receiving this because you authored the thread.Message ID: ***@***.***>