5 Commits

Author SHA1 Message Date
3e07402f4e feat(numbering): publish canonical numbering API
Add a public numbering module and route fragmenting, validation,
and scaffold preparation through the canonical numbering entry.

Rewrite the repository entry docs around the fixed numbering
contract, add MkDocs landing pages, and document the mirror
mapping used for medicinal-chemistry comparisons.

Also refresh the validation analysis reports to explain the
canonical-versus-mirrored numbering relationship.
2026-03-20 15:14:31 +08:00
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
07ba27be2b docs: add MacrolactoneDB validation module usage to README 2026-03-19 12:20:12 +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
0d99f7d12c first add 2025-11-14 20:34:58 +08:00