lingyuzeng c0ead42384 feat(toolkit): add classification and migration ...

Implement the standard/non-standard/not-macrolactone classification layer
and integrate it into analyzer, fragmenter, and CLI outputs.

Port the remaining legacy package capabilities into new visualization and
workflow modules, restore batch/statistics/SDF scripts on top of the flat
CSV workflow, and update active docs to the new package API.

2026-03-18 23:56:41 +08:00

..

analyze_ring12_20_molecules_CLEAN.ipynb

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analyze_ring16_molecules.ipynb

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demo_single_molecule.ipynb

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drug_screening_sandmeyer.ipynb

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filter_molecules.ipynb

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mactch_test.ipynb

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rdkit_show.ipynb

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README_analyze_ring16.md

feat(toolkit): add classification and migration

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screen_aniline_candidates_executed.ipynb

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screen_aniline_candidates.ipynb

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screen_sandmeyer_candidates.ipynb

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SIME-MacroValidator.ipynb

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smarts_match_visualization.ipynb

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test_align_two_molecules.ipynb

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