explainability: new module

molpipeline/explainability/__init__.py

@@ -0,0 +1,19 @@
+"""Explainability module for the molpipeline package."""
+
+from molpipeline.explainability.explainer import SHAPTreeExplainer
+from molpipeline.explainability.explanation import (
+    SHAPFeatureAndAtomExplanation,
+    SHAPFeatureExplanation,
+)
+from molpipeline.explainability.visualization.visualization import (
+    structure_heatmap,
+    structure_heatmap_shap,
+)
+
+__all__ = [
+    "SHAPFeatureExplanation",
+    "SHAPFeatureAndAtomExplanation",
+    "SHAPTreeExplainer",
+    "structure_heatmap",
+    "structure_heatmap_shap",
+]