pyproject.toml

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

[project]
name = "rxnflow"
authors = [{name = "Seonghwan Seo", email = "shwan0106@gmail.com"}]
version = "0.0.3"
readme = "README.md"
classifiers = ["Operating System :: OS Independent", "Programming Language :: Python", "Programming Language :: Python :: 3"]
keywords = ["gflownet"]
requires-python = ">=3.10,<3.13"
dependencies = [
    "numpy==1.26.4",
    "torch>=2.3.1",
    "torch-geometric==2.4.0",
    "torch-scatter==2.1.2",
    "torch-sparse==0.6.18",
    "torch-cluster==1.6.3",
    "rdkit>=2023.9.6",
    "omegaconf>=2.3",
    "wandb",
    "tensorboard",
    "gitpython",
    "botorch",
    "ruff",
]

[project.optional-dependencies]
unidock = [
    "unidock_tools @ git+https://github.com/dptech-corp/Uni-Dock.git@1.1.2#subdirectory=unidock_tools",
]
pmnet = [
    "pharmaconet @ git+https://github.com/SeonghwanSeo/PharmacoNet.git@openbabel-wheel",
]

[tool.black]
line-length = 120
target-version = ["py312"]

[tool.ruff]
target-version = "py312"
line-length = 120
[tool.ruff.lint]
select = ["E", "F", "B", "UP", "T203",]
ignore = ["E501"]
[tool.ruff.lint.per-file-ignores]
"__init__.py" = [
    "F401", # imported but unused
    "E402", # Module level import not at top of file
]

[tool.basedpyright]
pythonVersion = "3.12"
typeCheckingMode = "standard"
include = ["src/"]
# exclude = [".venv", ".git", "**/__pycache__/**", "**/*.egg-info", "data/", "result/", "logs/", "wandb/"]