grimace-factorized

This repo is organized around the active Python package grimace_factorized/, which implements factorized exact SMILES support via graph cut decomposition.

Top-level structure:

• grimace_factorized/: active package
• grimace_factorized/derived/: derived query layers above the core runtime machinery, including the rooted-token walker used by characterization and the write-up
• tests/: active test suite
• tests/characterization/: opt-in oracle checks and checked-in benchmark packets
• scripts/: reproducible characterization and figure-generation entry points
• latex/: write-up sources and generated figure assets
• FACTORIZATION_BENCHMARKS.md: checked-in characterization packet/table for current factorization wins and non-wins
• ROOTED_TOKEN_BENCHMARKS.md: checked-in characterization packet/table for current rooted-token cold-path behavior
• temp/: archived historical layouts and experiments (000-004, data, notes, prototypes, and the old package layout)

The active package now uses the package-owned private oracle baseline in grimace_factorized/_oracle_reference.py. The older copy in temp/archive/000/enumerate_rdkit_smiles.py is retained only as historical material.

More detailed role notes live in:

• grimace_factorized/README.md
• scripts/README.md
• tests/characterization/README.md
• latex/README.md
• latex/figures/README.md
• temp/README.md

Common commands:

python -m unittest -q
python -m unittest -q tests.test_book