pyproject.toml

[build-system]
build-backend = "setuptools.build_meta"
requires = ["setuptools", "wheel"]

[tool.black]
line-length = 79
target-version = ["py310"]

[tool.pytest.ini_options]
markers = [
    "UNIFAC: classic UNIFAC model tests",
    "PSRK: predictive SRK model tests",
    "Joback: Joback-Reid contribution model tests",
    "Dortmund: Dortmund-UNIFAC model tests",
    "ConstantinouGani: Constantinou and Gani contribution model tests"
]

[project]
name = "ugropy"
version = "2.0.7"
authors = [{name = "Brandolín, Salvador Eduardo", email = "salvadorebrandolin@mi.unc.edu.ar"}]
license = {text = "The MIT License"}
readme = "README.md"
description = "Get UNIFAC functional groups of PubChem compounds or SMILES representation."
keywords = ["UNIFAC", "functional group", "thermodynamics", "chemical engineering"]
classifiers = [
    "Development Status :: 1 - Planning",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3.10",
    "Topic :: Scientific/Engineering",
]

urls = {Homepage = "https://github.com/ipqa-research/ugropy"}

dependencies = [
    'numpy >= 1.25.1, <2.0.0',
    'pandas >= 2.0.3',
    'pubchempy >= 1.0.4',
    'rdkit >= 2023.9.5'
]