pyproject.toml

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

[project]
name = "rmsd"
dynamic = ["version"]
authors = []
requires-python = ">=3.9"
readme="README.rst"
description="Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format "
classifiers = [
    "Intended Audience :: Developers",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python",
    "Topic :: Scientific/Engineering :: Chemistry",
]
keywords = ["pdb", "atoms", "kabsch", "reordering", "rotation", "xyz", "rmsd"]

dependencies=["numpy", "scipy"]

[project.optional-dependencies]
qml = ["qmllib"]

[project.urls]
Homepage = "https://github.com/charnley/rmsd"

[options.packages.find]
where="."

[project.scripts]
calculate_rmsd = "rmsd.calculate_rmsd:main"

[tool.setuptools]
include-package-data = true

[tool.setuptools.dynamic]
version = {attr = "rmsd.version.__version__"}