chemprop.predict_from_smiles reports error when explain is set to True

[ErikZhang-9762]

Hi,

Thanks for the development of QSARtuna, it's very useful.

I tried the code in notebook/QSARtuna_Tutorial.ipynb，chemprop.predict_from_smiles reports error when explain is set to True.

chemprop.predict_from_smiles(df[config.data.input_column].head(5), explain=True)

and Error happen:
/mambaforge/envs/qsartuna/lib/python3.10/site-packages/pandas/core/internals/construction.py", line 420, in _check_values_indices_shape_match
    raise ValueError(f"Shape of passed values is {passed}, indices imply {implied}")
ValueError: Shape of passed values is (2, 4), indices imply (2, 1)

Did I miss something?

Eric

[lewismervin1]

Hi Eric, this is strange because the example in the Notebook is working to build the documentation. Please can you run the example Notebook in order on your system and confirm that the Explainability section is able to execute?

Thanks,
Lewis