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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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I got a BEDROC score that is larger than 1 #76

Closed xuzhang5788 closed 6 years ago

xuzhang5788 commented 6 years ago

I implemented your metrics.py into my deep learning model, I got the BEDROC score that is larger than 1. I don't know why. Do I need to sort y_pred?

lewisacidic commented 6 years ago

Hi, sorry to have not got back to you until now. There is a huge update to this library that I haven't released yet which has a complete rewrite of this. I would recommend using rdkit's implementation rdkit.ML.Scoring.Scoring.CalcBEDROC rather than this one, at least until I get this next version out.