pyproject.toml

name = "docking-at-home"
version = "1.0.0"
description = "Distributed and Parallel Molecular Docking Platform"
authors = [
    "OpenPeer AI",
    "Riemann Computing Inc.",
    "Bleunomics", 
    "Andrew Magdy Kamal <[email protected]>"
]
license = "GPL-3.0"
readme = "README.md"
homepage = "http://localhost:8080"
repository = "https://huggingface.co/OpenPeerAI/DockingAtHOME"
keywords = ["molecular-docking", "distributed-computing", "autodock", "boinc", "drug-discovery"]

[build-system]
requires = ["setuptools>=61.0", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "docking-at-home"
version = "1.0.0"
requires-python = ">=3.8"
dependencies = [
    "numpy>=1.21.0",
    "scipy>=1.7.0",
    "biopython>=1.79",
    "requests>=2.26.0",
    "pyyaml>=6.0",
    "transformers>=4.30.0",
    "huggingface-hub>=0.16.0",
    "torch>=2.0.0",
    "fastapi>=0.100.0",
    "uvicorn>=0.23.0",
    "celery>=5.3.0",
    "redis>=4.6.0",
    "pymongo>=4.4.0",
    "psutil>=5.9.0"
]

[project.optional-dependencies]
dev = [
    "pytest>=7.4.0",
    "pytest-cov>=4.1.0",
    "black>=23.7.0",
    "flake8>=6.1.0",
    "mypy>=1.5.0",
    "sphinx>=7.1.0"
]

[project.scripts]
docking-at-home = "docking_at_home.cli:main"

[tool.setuptools]
packages = ["docking_at_home"]

[tool.black]
line-length = 100
target-version = ['py38', 'py39', 'py310', 'py311']

[tool.pytest.ini_options]
testpaths = ["tests"]
python_files = ["test_*.py"]
python_classes = ["Test*"]
python_functions = ["test_*"]