dimorphite_dl/pyproject.toml at main · durrantlab/dimorphite_dl · GitHub

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[project]
authors = [
    {name = "Durrant Lab @ Pitt", email = "durrantj@pitt.edu"}
]
maintainers = [
    {name = "Alex M. Maldonado", email = "alex.maldonado@pitt.edu"}
]
description = "Adds hydrogen atoms to molecular representations as specified by pH"
name = "dimorphite_dl"
dynamic = ["version"]
readme = "README.md"
requires-python = ">=3.10"
license = "Apache-2.0"
classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Intended Audience :: Developers",
    "Intended Audience :: Science/Research",
    "Natural Language :: English",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Topic :: Scientific/Engineering :: Chemistry",
]

# TODO: Keep this here until pixi releases building capabilities
dependencies = [
    "loguru>=0.7.2,<0.8",
    "rdkit>=2020.3.3,<2026",
]

[project.urls]
Documentation = "https://durrantlab.github.io/dimorphite_dl"
Repository = "https://github.com/durrantlab/dimorphite_dl"
Issues = "https://github.com/durrantlab/dimorphite_dl/issues"
Changelog = "https://github.com/durrantlab/dimorphite_dl/blob/main/CHANGELOG.md"

[project.scripts]
dimorphite_dl = "dimorphite_dl.cli:run_cli"

[build-system]
requires = ["setuptools>=61.0", "setuptools-scm>=8", "wheel"]

[tool.setuptools.packages.find]
where = ["."]
include = ["dimorphite_dl*"]

[tool.setuptools.package-data]
dimorphite_dl = ["smarts/*.smarts"]

[tool.setuptools_scm]
write_to = "dimorphite_dl/_version.py"
version_scheme = "guess-next-dev"
local_scheme = "node-and-timestamp"