RecurringQSAR-Example: "No module named 'data_preprocessing" and missing "

[gmseabra]

Hi there,

Running the RecurringQSAR-example.ipynb, there is an import statement: import data_preprocessing as dp that fails because this module is not available.

In fact., this in really not such a big deal, because it is apparently not used anywhere else in the notebook, so I could just comment it out. However, the notebook fails when looking for the jak2_data.csv file.

I understand this issue has been raised before, and that you used proprietary data. However, would it be possible just to upload some sample data, so we can run tests and know the expected format?

Thanks!

[Mariewelt]

I uploaded file with jak2 dataset from CHEMBL. And I will also update RecurrentQSAR-example.ipynb to a newer and better version soon.

[Mariewelt]

Hi @gmseabra

I uploaded updated examples for QSAR with RNNs. Those are RecurrentQSAR-example-jak2.ipynb and RecurrentQSAR-example-logP.ipynb notebooks. Models are built with our new toolkit https://github.com/Mariewelt/OpenChem . It's the same architectures as before, but nicely wrapped for the ease of use