rdkit / automatedseriesclassification Goto Github PK

Hi all,

I was following the instruction and tried to run the "UPGMA_classification-rdkit.ipynb". But I ran into a Type Error as shown below:

Here is my package version:
RDKit version: 2021.09.2
Pandas version: 1.3.4
Numpy version: 1.20.3
MatplotLib version: 3.5.0
Sklearn version: 1.0.1
Seaborn version: 0.11.2

Does anyone have the same issue? Or would you mind helping me figure out the issue?

Thanks!
Cheng

Hi Taka,
Thank you very much for sharing the code. I am running into this problem:
dataprep.py", line 65, in main
pickle.dump(library, file, protocol=pickle.HIGHEST_PROTOCOL)
RuntimeError: Pickling of "rdkit.Chem.rdSubstructLibrary.SubstructLibrary" instances is not enabled (http://www.boost.org/libs/python/doc/v2/pickle.html)
Best regards,
Rad.

Hi, I think your notebook is really interesting! Would you be willing to accept a PR that makes the code in this repository pip installable so it's easier for others to reuse?

I've made PRs on lots of repositories with scientific code, and will do my best to explain what I did so you can learn something