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isayev / ReLeaSE

Deep Reinforcement Learning for de-novo Drug Design
MIT License
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RecurringQSAR-Example: "No module named 'data_preprocessing" and missing " #10

Open gmseabra opened 5 years ago

gmseabra commented 5 years ago

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 commented 5 years ago

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

Mariewelt commented 5 years ago

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