molalchemy/pyproject.toml at main · asiomchen/molalchemy · GitHub

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[project]
name = "molalchemy"
dynamic = ["version"]
description = "Extensions for SQLAlchemy to work with chemical cartridges"
license = {file = "LICENSE"}
readme = "README.md"
authors = [
    { name = "Anton Siomchen", email = "anton.siomchen+molalchemy@gmail.com" }
]

requires-python = ">=3.10,<3.15"
dependencies = [
    "loguru>=0.7.0",
    "psycopg>=3.0.0",
    "rdkit>=2024.3.1",
    "sqlalchemy>=2.0.0",
]
keywords = ["chemistry", "cheminformatics", "molecules", "reactions", "databases"]
classifiers = [
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: Apache Software License",
    "Topic :: Scientific/Engineering",
    "Topic :: Utilities",
    "Topic :: Database",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Programming Language :: Python :: 3 :: Only",
]

[project.urls]
homepage = "https://github.com/asiomchen/molalchemy"
repository = "https://github.com/asiomchen/molalchemy"
documentation = "https://molalchemy.readthedocs.io"

[build-system]
requires = ["hatchling", "hatch-vcs"]
build-backend = "hatchling.build"

[dependency-groups]
dev = [
    "alembic>=1.17.0",
    "ipykernel>=6.30.1",
    "jinja2>=3.1.6",
    "mypy>=1.18.2",
    "pandas>=2.3.3",
    "pytest>=8.4.2",
    "pytest-cov>=7.0.0",
    "pyyaml>=6.0.2",
    "ruff==0.14.5",
    "sqlalchemy[mypy]>=2.0.43",
]
docs = [
    "griffe-typingdoc>=0.2.9",
    "mkdocs>=1.6.1",
    "mkdocs-jupyter>=0.25.1",
    "mkdocs-material[imaging]>=9.6.2",
    "mkdocstrings[python]>=0.28.0",
    "pymdown-extensions>=10.16.1",
]


[tool.hatch]
build.hooks.vcs.version-file = "src/molalchemy/_version.py"
version.source = "vcs"  # Get the version from git, eg: 0.0.6.dev0+g1234567
# Drop the local version part (eg: +g1234567) or pypi will reject package
version.raw-options.local_scheme = "no-local-version"
# A manually triggered GitHub release workflow may generate a new tag
# with .devN suffix. We need to tell setuptools_scm to ignore past tags with
# this suffix when calculating the version number else it refuses to
# bump the version number.
version.raw-options.git_describe_command = [
    "git", "describe", "--dirty", "--tags", "--long",
    "--match", "v*.[0-9]",
    "--match", "v*.[0-9][0-9]",
    "--match", "v*.[0-9][0-9][0-9]",
]
version.raw-options.version_scheme = "no-guess-dev"

[tool.hatch.build.targets.sdist]
exclude = [
    "docs/*",
    "docker/*",
    "tests/*",
    "tests/*",
    ".github/*",
    ".devcontainer/*"
]

[tool.hatch.build.targets.wheel]
exclude = [
    "docs/*",
    "docker/*",
    "tests/*",
    "tests/*",
    ".github/*",
    ".devcontainer/*"
]

[tool.mypy]
plugins = "sqlalchemy.ext.mypy.plugin"

[tool.pyrefly]