v0.3.2

What's New in v0.3.2

New Fingerprint Types

• FCFP4: Feature Morgan (pharmacophoric atom types), collision_free supported
• Lingo: hashed SMILES 4-grams
• Shortest Path: atom-pair features along shortest paths
• Hybridization: RDKit path FP with hybridization invariants
• Signature: atom-centered subgraph descriptors (Faulon signatures)
• Total: 35 FP types (18 2D + 9 3D + 8 graph), 27 sklearn transformers

New Features

• draw_attribution(): class-specific SHAP attribution maps on 2D structures (green=active, red=inactive), two styles: highlight and contour
• Speck 3D viewer: style='speck' in view3d() for ambient-occlusion rendering with 8 presets (default, matte, glossy, toon, cover, metal, glass, goodsell)
• ipyspeck added as base dependency

Improvements

• CI test workflow (Python 3.9-3.12)
• MkDocs Material documentation site with Mermaid workflow diagrams
• CITATION.cff for academic citations
• Colab-compatible getting started notebook
• 393 tests passing