explainability: new module

basf / MolPipeline

MIT License

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explainability: new module #44

Open JochenSiegWork opened 2 months ago

JochenSiegWork commented 2 months ago

- Add proof of concept for Explainer class and explanation
  data structures to express explanations for feature
  vectors and molecules.
- Add Christian W. Feldmanns visualization code for shap
  weighted heatmaps of the molecular structure.