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andresilvapimentel committed Dec 22, 2023
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[![DOI](https://zenodo.org/badge/606507245.svg)](https://zenodo.org/badge/latestdoi/606507245)

BBBP Explainer is a code to generate structural alerts using Local Interpretable Model-Agnostic Explanations (LIME) and SHapley Additive exPlanations (SHAP) of machine learning models from the BBBP dataset.
BBBP Explainer is a code to generate structural alerts using Local Interpretable Model-Agnostic Explanations (LIME) of machine learning models from the BBBP dataset.
BBBP Explainer means Blood-Brain Barrier Explainer.

The BBBP Explainer framework is highly versatile (coded in Google Colab), with options that can be further developed and optimized by the users: it can accept any user-defined datasets (or datasets available in MoleculeNet repository), can use different fingerprints, data splitters, cross-validation methods, and any classification model from DeepChem library.
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