Re-Add fingerprint matrix generation in notebook 01

basf / MolPipeline

A Python package for processing molecules with RDKit in scikit-learn

MIT License

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Re-Add fingerprint matrix generation in notebook 01 #24

Closed JochenSiegWork closed 3 months ago

JochenSiegWork commented 4 months ago

In https://github.com/basf/MolPipeline/issues/4 Nick-Mul pointed to the comment in the 01 notebook: "Instead of training a machine learning model, we can also compose the elements to make a pipeline that computes the molecular fingerprint matrix.". I forgot to delete this comment in a refactoring where I removed this particular example. However, having this particular example seems to be interesting to our users. We should re-add it in notebook 01.

JochenSiegWork commented 3 months ago

Solved and merged https://github.com/basf/MolPipeline/pull/35