BioAgentFlow/pyproject.toml at main · S2026NG/BioAgentFlow · GitHub

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[build-system]
requires = ["setuptools>=68.0", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "bioagentflow"
version = "0.1.0"
description = "Lightweight AI-powered drug virtual screening platform"
readme = "README.md"
license = {text = "Apache-2.0"}
authors = [
    {name = "BioAgentFlow Team"},
]
requires-python = ">=3.9"
classifiers = [
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: Apache Software License",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
    "requests>=2.28.0",
    "pyyaml>=6.0",
    "numpy>=1.23.0",
    "pandas>=1.5.0",
    "biopython>=1.80",
    "tqdm>=4.64.0",
    "click>=8.1.0",
    "jinja2>=3.1.0",
]

[project.optional-dependencies]
structure = [
    "fair-esm>=2.0.0",
    "igfold>=0.3.0",
]
docking = [
    "scipy>=1.9.0",
    "scikit-learn>=1.1.0",
    "e3nn>=0.5.0",
]
ui = [
    "streamlit>=1.20.0",
]
all = [
    "bioagentflow[structure,docking,ui]",
]

[project.scripts]
bioagentflow = "bioagentflow.cli:cli"

[project.urls]
Homepage = "https://github.com/BioAgentFlow/bioagentflow"
Repository = "https://github.com/BioAgentFlow/bioagentflow"
Issues = "https://github.com/BioAgentFlow/bioagentflow/issues"

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

[tool.ruff]
target-version = "py39"
line-length = 100

[tool.ruff.lint]
select = ["E", "F", "W", "I", "N", "UP", "B", "SIM"]
ignore = ["E501"]

[tool.mypy]
python_version = "3.9"
warn_return_any = true
warn_unused_configs = true
disallow_untyped_defs = false

[tool.pytest.ini_options]
testpaths = ["tests"]
addopts = "-v --tb=short"