pyproject.toml

[build-system]
requires = ["setuptools>=64", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "infoalign"
version = "0.1.1"
description = "A package for the paper: learning molecular representation in a cell"
authors = [{name = "Gang Liu", email = "gliu7@nd.edu"}]
readme = "README.md"
requires-python = ">=3.8"
license = {text = "MIT"}
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
]
dependencies = [
    "torch>=2.2.0",
    "torch-geometric>=2.6.1",
    "numpy",
    "pandas>=2.2.3",
    "click",
    "huggingface_hub>=0.22.2",
    "joblib>=1.3.2",
    "networkx>=3.2.1",
    "ogb>=1.3.6",
    "PyYAML>=6.0.2",
    "rdkit>=2023.9.5",
    "scikit_learn>=1.4.1.post1",
    "scipy>=1.14.1",
    "tqdm>=4.66.2",
]

[project.scripts]
infoalign_predict = "infoalign.cli:predict_cli"

[project.urls]
"Homepage" = "https://github.com/liugangcode/InfoAlign"
"Bug Tracker" = "https://github.com/liugangcode/InfoAlign/issues"

[tool.setuptools.packages.find]
include = ["infoalign*"]

[tool.setuptools.package-data]
"infoalign" = ["**/*.yaml", "**/*.json"]

[tool.setuptools]
zip-safe = false

[tool.pytest.ini_options]
addopts = "--verbose"
testpaths = ["tests"]

[project.optional-dependencies]
dev = [
    "pytest>=7.0",
    "black",
    "isort",
    "flake8",
]

[tool.black]
line-length = 100
target-version = ['py38']

[tool.isort]
profile = "black"
line_length = 100