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
This commit is contained in:
2026-03-18 22:06:45 +08:00
parent a768d26e47
commit 5e7b236f31
45 changed files with 1302 additions and 6304 deletions

View File

@@ -1,24 +1,23 @@
[workspace]
authors = ["hotwa <pylyzeng@gmail.com>"]
channels = ["conda-forge"]
name = "macro_split"
platforms = ["linux-64"]
name = "macro_lactone_toolkit"
platforms = ["osx-arm64", "linux-64"]
version = "0.1.0"
[tasks]
test = "pytest"
lint = "python -m compileall src"
smoke-import = "python -c \"import macro_lactone_toolkit\""
macro-lactone-toolkit = "python -m macro_lactone_toolkit.cli"
[dependencies]
python = "3.12.*"
pip = ">=24,<26"
pytest = ">=8.3,<9"
rdkit = ">=2025.9.1,<2026"
pandas = ">=2.3.3,<3"
numpy = ">=2.3.4,<3"
matplotlib = ">=3.10.7,<4"
seaborn = ">=0.13.2,<0.14"
jupyter = ">=1.1.1,<2"
tqdm = ">=4.67.1,<5"
mkdocs = ">=1.6.1,<2"
mkdocs-material = ">=9.6.23,<10"
mkdocstrings = ">=0.30.1,<0.31"
mkdocstrings-python = ">=1.18.2,<2"
[pypi-dependencies]
dataclasses-json = ">=0.6.7, <0.7"
macro_lactone_toolkit = { path = ".", editable = true }