[build-system]
requires = ["scikit-build-core>=0.8"]
build-backend = "scikit_build_core.build"

[project]
name = "acedrg"
dynamic = ["version"]
description = "Stereochemical description generator for ligands"
readme = "README.md"
requires-python = ">=3.8"
license = "MPL-2.0"
authors = [{ name = "Fei Long", email = "flong-github@mrc-lmb.cam.ac.uk" }]
dependencies = [
    "rdkit",
    "gemmi",
    "networkx",
    "numpy",
    "future",
    "pdbecif",
    "servalcat",
]

[project.optional-dependencies]
metal = ["metalCoord"]
tautomer = ["molvs"]

[project.scripts]
acedrg = "acedrg.acedrg:main"

[tool.scikit-build]
wheel.packages = ["acedrg"]
# libmol is a standalone executable, not a Python C-extension, so the wheel has
# no Python-ABI dependency: one py3-none-<platform> wheel covers all Python 3.
wheel.py-api = "py3"
cmake.version = ">=3.15"
cmake.build-type = "Release"
sdist.include = ["acedrg/**", "src/**", "include/**", "main.cpp", "CMakeLists.txt", "utils/**"]


[[tool.dynamic-metadata]]
provider = "scikit_build_core.metadata.regex"
field = "version"
input = "tables/manifest.txt"
regex = "ACEDRG_VERSION:\\s+(?P<minor>\\d+)"
result= "0.{minor}.0"
