Commit Graph

5 Commits

Author SHA1 Message Date
hotwa
8478abbbaa docs(validation): add macrolactone fragmentation report 2026-03-24 22:36:06 +08:00
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
8071a141ee feat(validation): archive key result assets
Keep key validation outputs and analysis tables tracked directly,
package analysis plot PNGs into a small tar.gz backup, and add
analysis scripts plus tests so the stored results remain
reproducible without flooding git with large image trees.
2026-03-19 21:34:27 +08:00
f6bf9e85a3 chore(validation-output): add gt3 fragment export
Track refreshed validation outputs and add a filtered fragment
library export that retains only side-chain fragments with more
than 3 heavy atoms.
2026-03-19 21:20:56 +08:00
bb42044faf refactor(validation): use ml_id as primary ID, add chembl_id field 2026-03-19 11:44:56 +08:00