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v0.3.0

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@dataprofessor dataprofessor released this 13 Oct 17:31
· 63 commits to main since this release
v0.3.0
110238d

What's New in v0.3.0

New Features

  • Scaffold analysis: scaffold(), scaffold_fingerprint(), scaffold_split() -- Murcko/generic scaffold extraction with chemical names, scaffold-aware splitting
  • Hash collision handling: remove_collisions(), collision_free=True (multi-hash Bloom filter), collision_aware=True for SHAP interpretation
  • Graph vectors for sklearn: graph_vectors() and GraphTransformer for fixed-length graph features in pipelines
  • New logo: inline wordmark with fused-ring m and benzene o

Improvements

  • Updated init.py docstring to reflect all 30 FP types and 14 modules
  • README: added sections for Graph Vectors, Collision Handling, Scaffold Analysis
  • Updated comparison table with new features
  • Notebook summary table synced with current API

Stats

  • 30 fingerprint types (13 2D + 9 3D + 8 graph)
  • 22 sklearn transformers + GraphTransformer
  • 361 tests passing
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