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lewisacidic / scikit-chem

A high level cheminformatics package for the Scientific Python stack, built on RDKit.
http://scikit-chem.readthedocs.io/en/latest/index.html
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cross validation API #43

Open lewisacidic opened 8 years ago

lewisacidic commented 8 years ago

Scikit-learn is changing their cross validation API. We should support their new one with the cross validation classes that are currently supported.

lewisacidic commented 8 years ago

The new scikit-learn API introduces the concept of 'labels'. These may be ideal for our purposes - for example, this can replace some functionality of SimThresholdSplit - we only need to assign molecules to the clusters, and pass these as labels.

We could also do this with scaffolds.