3 Commits

Author SHA1 Message Date
46a438dd36 feat(validation): enforce single-anchor fragments
- skip fused/shared/multi-anchor side systems during extraction
- add fragment library schema and fragment_library.csv export
- make scaffold prep strict for non-spliceable positions
2026-03-19 14:20:32 +08:00
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
5e7b236f31 feat(toolkit): ship macro_lactone_toolkit package
Unify macrolactone detection, numbering, fragmentation, and
splicing under the installable macro_lactone_toolkit package.

- replace legacy src.* modules with the new package layout
- add analyze/number/fragment CLI entrypoints and pixi tasks
- migrate tests, README, and scripts to the new package API
2026-03-18 22:06:45 +08:00