chython/pyproject.toml at master · cimm-kzn/chython · GitHub

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[tool.poetry]
name = 'chython'
version = '1.81'
description = 'Library for processing molecules and reactions in python way'
authors = ['Ramil Nugmanov <nougmanoff@protonmail.com>']
license = 'LGPLv3'
readme = 'README.rst'
homepage = 'https://github.com/chython/chython'
documentation = 'https://chython.readthedocs.io'
classifiers=[
    'Environment :: Plugins',
    'Intended Audience :: Science/Research',
    'License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)',
    'Operating System :: OS Independent',
    'Programming Language :: Python',
    'Programming Language :: Python :: 3 :: Only',
    'Programming Language :: Python :: 3.8',
    'Topic :: Scientific/Engineering',
    'Topic :: Scientific/Engineering :: Chemistry',
    'Topic :: Scientific/Engineering :: Information Analysis',
    'Topic :: Software Development',
    'Topic :: Software Development :: Libraries',
    'Topic :: Software Development :: Libraries :: Python Modules'
]

include = [
    {path = 'chython/*/*.pyd', format = 'wheel'},
    {path = 'chython/*/*.so', format = 'wheel'},
    {path = 'chython/files/libinchi/libinchi.*', format = 'wheel'}
]

[tool.poetry.dependencies]
python = '^3.8'
cachedmethods = '^0.1.4'
lazy-object-proxy = '^1.6'
lxml = '^4.1'
py-mini-racer = '^0.6.0'
numpy = '^1.23.3'
chytorch-rxnmap = {version = '^1.4', optional = true}
rdkit = {version = '^2023.9', optional = true}

[tool.poetry.extras]
mapping = ['chytorch-rxnmap']
rdkit = ['rdkit']

[tool.poetry.group.dev]
optional = true

[tool.poetry.group.dev.dependencies]
pytest = '^7.4.3'

[tool.poetry.group.docs]
optional = true

[tool.poetry.group.docs.dependencies]
nbsphinx = '^0.9.3'
pandoc = '^2.3'
rdkit = '^2023.9.1'
ipython = '^8.12.1'

[build-system]
requires = ['poetry-core', 'setuptools', 'cython>=3.0.5']
build-backend = 'poetry.core.masonry.api'

[tool.poetry.build]
script = 'build.py'
generate-setup-file = false