lingyuzeng/macrolactone-toolkit

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lingyuzeng 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

..

__init__.py

first add

2025-11-14 20:34:58 +08:00

analyze_fragments.py

feat(toolkit): ship macro_lactone_toolkit package

2026-03-18 22:06:45 +08:00

batch_process_multi_rings.py

feat(toolkit): ship macro_lactone_toolkit package

2026-03-18 22:06:45 +08:00

batch_process_ring16.py

feat(toolkit): ship macro_lactone_toolkit package

2026-03-18 22:06:45 +08:00

batch_process.py

feat(toolkit): ship macro_lactone_toolkit package

2026-03-18 22:06:45 +08:00

generate_sdf_and_statistics.py

feat(toolkit): ship macro_lactone_toolkit package

2026-03-18 22:06:45 +08:00

README.md

feat(toolkit): ship macro_lactone_toolkit package

2026-03-18 22:06:45 +08:00

tylosin_splicer.py

feat(toolkit): ship macro_lactone_toolkit package

2026-03-18 22:06:45 +08:00

README.md

scripts

这些脚本现在都是基于 macro_lactone_toolkit.* 的薄封装或迁移提示。

batch_process.py: 等价于 macro-lactone-toolkit fragment
batch_process_ring16.py: 等价于 macro-lactone-toolkit fragment --ring-size 16
batch_process_multi_rings.py: 自动识别模式的批处理封装
analyze_fragments.py: 等价于 macro-lactone-toolkit analyze
tylosin_splicer.py: 使用 macro_lactone_toolkit.splicing.* 做简单拼接

核心实现与正式接口都在 src/macro_lactone_toolkit/ 中。