lingyuzeng
3e07402f4e
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.
31 lines
760 B
TOML
31 lines
760 B
TOML
[workspace]
|
|
authors = ["hotwa <pylyzeng@gmail.com>"]
|
|
channels = ["conda-forge"]
|
|
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,<4"
|
|
seaborn = ">=0.13,<0.14"
|
|
sqlmodel = ">=0.0.37,<0.0.38"
|
|
|
|
[pypi-dependencies]
|
|
macro_lactone_toolkit = { path = ".", editable = true }
|
|
mkdocs = ">=1.6,<2"
|
|
mkdocs-material = ">=9.6,<10"
|
|
mkdocstrings = ">=0.28,<0.29"
|
|
mkdocstrings-python = ">=1.16,<2"
|