pyproject.toml

[project]
name = "graphddi"
version = "0.1.0"
description = "GraphDDI: Graph Neural Network for Prediction of Drug-Drug Interaction"
readme = "README.md"
authors = [
    { name = "Suyash Gupta", email = "suyash.gupta@research.iiit.ac.in" },
    { name = "Siddhartha Laghuvarapu" },
    { name = "U. Deva Priyakumar" },
]
requires-python = ">=3.13"
dependencies = [
    "jsonargparse[signatures]>=4.49.0",
    "lightning>=2.6.1",
    "matplotlib>=3.10.9",
    "mlflow>=3.12.0",
    "numpy>=2.4.6",
    "optuna>=4.8.0",
    "optuna-integration[pytorch-lightning]>=4.8.0",
    "pandas>=2.3.3",
    "pytdc>=0.3.6",
    "rdkit>=2026.3.2",
    "rich>=15.0.0",
    "scikit-learn>=1.8.0",
    "structlog>=25.5.0",
    "torch>=2.12.0",
    "torch-geometric>=2.7.0",
    "torchmetrics>=1.9.0",
    "typer>=0.25.1",
]

[build-system]
requires = ["uv_build>=0.10.5,<0.11.0"]
build-backend = "uv_build"

[dependency-groups]
dev = [
    "pytest>=9.0.3",
    "ruff>=0.15.13",
    "ty>=0.0.38",
]


[[tool.uv.index]]
name = "pytorch-cu130"
url = "https://download.pytorch.org/whl/cu130"
explicit = true

[tool.uv.sources]
torch = { index = "pytorch-cu130" }


[tool.ruff]
line-length = 100
target-version = "py313"

[tool.ruff.lint]
select = ["E", "F", "I", "B", "UP", "SIM"]
ignore = [
    "E501",  # line too long — handled by formatter when feasible
    "B008",  # function call in default arg — fine for Lightning/PyG init
]

[tool.ruff.lint.per-file-ignores]
"tests/*" = ["B018"]
"scripts/*" = ["E402"]

[tool.ty.rules]
# ty is in beta — silence noisy / not-yet-implemented rules.
# Real type errors should still surface.
unresolved-attribute = "ignore"
unresolved-import = "ignore"
missing-argument = "ignore"
invalid-argument-type = "ignore"
no-matching-overload = "ignore"
possibly-missing-attribute = "ignore"
call-non-callable = "ignore"

[tool.pytest.ini_options]
testpaths = ["tests"]
python_files = ["test_*.py"]
addopts = "-q"