pyproject.toml

[build-system]
requires = ["setuptools"]
build-backend = "setuptools.build_meta"

[project]
name = "maize-contrib"
description = "Custom maize nodes and subgraphs"
version = "0.5.7"
authors = [{name = "AstraZeneca"}]
maintainers = [{name = "Thomas Löhr", email = "thomas.lohr@astrazeneca.com"}]
requires-python = ">=3.10"
dependencies = [
    "maize>=0.6.0",
    "rdkit>=2022.9.5",
    "pandas>=2.0.0",
]

[project.optional-dependencies]
dock = ["meeko==0.4.0", "scipy>=1.11.2"]

[project.scripts]
dock = "maize.graphs.mai.dock:dock"
dock_gpu = "maize.graphs.mai.dock:dock_gpu"
dock_single = "maize.graphs.mai.dock:dock_single"
dock_multi = "maize.graphs.mai.dock:dock_multi"
dock_glide = "maize.graphs.mai.dock:dock_glide"
score_only = "maize.graphs.mai.dock:score_only"
prepare_grid = "maize.graphs.mai.dock:prepare_grid"
prepare_pdbqt = "maize.graphs.mai.dock:prepare_pdbqt"
openfe_rbfe = "maize.graphs.mai.fe:openfe_rbfe"

# Not quite sure why this is required (rather than listing the packages explicitly),
# but without this will only install using --editable, see also:
# https://stackoverflow.com/questions/43430852/import-only-works-when-module-installed-using-editable-pip-flag
[tool.setuptools.packages.find]
include = ["maize*"]

[tool.setuptools.package-data]
"*" = ["../maize.toml"]

[tool.pytest.ini_options]
config = "test-config.toml"
log_cli = true
log_cli_level = "DEBUG"
addopts = ["-vv"]
python_files = ["*.py"]
python_classes = ["TestSuite*"]
testpaths = [
    "maize/steps",
    "tests",
]

[tool.mypy]
follow_imports = "silent"
ignore_missing_imports = true
strict = true
explicit_package_bases = true
namespace_packages = true

# There's currently an error in the rdkit stubs causing a full mypy run to fail:
# rdkit-stubs/Chem/rdMolDescriptors.pyi:185: error: Duplicate argument "self" in function definition
[[tool.mypy.overrides]]
module = ["rdkit.Chem.*"]
follow_imports = "skip"
follow_imports_for_stubs = true

[tool.black]
line-length = 100

[tool.ruff]
line-length = 100