pyproject.toml

[tool.poetry]
name = 'chytorch'
version = '1.66'
description = 'Library for modeling molecules and reactions in torch way'
authors = ['Ramil Nugmanov <nougmanoff@protonmail.com>']
license = 'MIT'
readme = 'README.md'
homepage = 'https://github.com/chython/chytorch'
classifiers=[
    'Environment :: Plugins',
    'Intended Audience :: Science/Research',
    'License :: OSI Approved :: MIT License',
    '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 = 'chytorch/utils/data/molecule/*.pyd', format = 'wheel'},
    {path = 'chytorch/utils/data/molecule/*.so', format = 'wheel'}
]

[tool.poetry.dependencies]
python = '>=3.8,<3.12'
torchtyping = '^0.1.4'
chython = '^1.70'
scipy = '^1.10'
torch = '>=1.8'
lmdb = {version='^1.4.1', optional = true}
psycopg2-binary = {version='^2.9', optional = true}
rdkit = {version = '^2023.9.1', optional = true}
pyzstd = {version = '^0.15.9', optional = true}

[tool.poetry.extras]
lmdb = ['lmdb']
postgres = ['psycopg2-binary']
rdkit = ['rdkit']
zstd = ['pyzstd']

[build-system]
requires = ['poetry-core', 'setuptools', 'cython>=3.0.5', 'numpy>=1.23.3']
build-backend = 'poetry.core.masonry.api'

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