AutoScan/pyproject.toml at main · vihaankulkarni29/AutoScan · GitHub

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[build-system]
requires = ["setuptools>=45", "wheel", "setuptools_scm[toml]>=6.2"]
build-backend = "setuptools.build_meta"

[project]
name = "autoscan"
version = "1.0.0"
description = "AutoScan: Production-validated molecular docking tool for Gyrase inhibitors"
readme = "README.md"
requires-python = ">=3.9"
license = {text = "MIT"}
authors = [
    {name = "Bioinformatics Team", email = "bio@example.com"}
]
keywords = ["docking", "molecular-dynamics", "bioinformatics", "receptor-ligand"]
classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
]

dependencies = [
    "openmm>=7.7",
    "numpy>=1.21.0",
    "biopython>=1.81",
    "typer[all]>=0.9.0",
    "pyyaml>=6.0",
    "pandas>=1.3.0",
    "meeko>=0.5.0",
    "rdkit>=2023.09.1",
    "scipy>=1.7.0",
    "gemmi>=0.5.0",
    "mdtraj>=1.9.0",
]

[project.optional-dependencies]
dev = [
    "pytest>=7.0",
    "pytest-cov>=4.0",
    "black>=23.0",
    "pylint>=2.17",
    "mypy>=1.0",
]

[project.scripts]
autoscan = "autoscan.main:app"

[project.urls]
Repository = "https://github.com/vihaankulkarni29/AutoScan"
Documentation = "https://github.com/vihaankulkarni29/AutoScan"
Issues = "https://github.com/vihaankulkarni29/AutoScan/issues"

[tool.setuptools]
packages = ["autoscan", "autoscan.core", "autoscan.engine", "autoscan.utils", "autoscan.docking", "autoscan.dynamics"]
package-dir = {"" = "src"}

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

[tool.pylint]
max-line-length = 100
disable = ["C0103", "C0114"]

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