ccdutils/pyproject.toml at master · PDBeurope/ccdutils · GitHub

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[tool.poetry]
name = "pdbeccdutils"
version = "1.0.3"
description = "Toolkit to parse and process small molecules in wwPDB"
authors = ["Protein Data Bank in Europe <pdbehelp@ebi.ac.uk>"]
license = "Apache License 2.0."
readme = "README.md"
repository = "https://github.com/PDBeurope/ccdutils"
documentation = "https://pdbeurope.github.io/ccdutils/"
keywords = ["PDB", "ligand", "small molecule", "complex", "CCD", "PRD", "CLC"]
classifiers=[
    "License :: OSI Approved :: Apache Software License",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: Implementation :: CPython",
    "Programming Language :: Python :: Implementation :: PyPy",
    "Operating System :: Unix",
    "Operating System :: MacOS",
    "Operating System :: Microsoft :: Windows",
    "Operating System :: POSIX",
    "Intended Audience :: Science/Research",
    "Intended Audience :: Developers",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Development Status :: 5 - Production/Stable",
]

[tool.poetry.dependencies]
python = ">=3.10,<4"
pillow = ">=10.4.0"
scipy = ">=1.14.1"
numpy = ">=1.26.4"
requests = ">=2.32.3"
gemmi = ">=0.6.6"
networkx = ">=3.3"
rdkit = ">=2023.9.6"

[tool.poetry.scripts]
process_components_cif = "pdbeccdutils.scripts.process_components_cif_cli:main"
setup_pubchem_library = "pdbeccdutils.scripts.setup_pubchem_library_cli:main"
read_boundmolecule = "pdbeccdutils.scripts.boundmolecule_cli:run"

[tool.poetry.group.tests.dependencies]
pytest = "^8.3.2"
pytest-cov = "^5.0.0"
pre-commit = "^3.8.0"


[tool.poetry.group.docs.dependencies]
sphinx = "^7.0.0"
sphinx-rtd-theme = "^2.0.0"
sphinx-autodoc-typehints = "^2.3.0"
sphinx-markdown-tables = "^0.0.17"
myst-parser = "^4.0.0"

[build-system]
requires = ["poetry-core"]
build-backend = "poetry.core.masonry.api"