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 = [
    # Models markers
    "unifac: classic UNIFAC model tests",
    "dortmund: Dortmund UNIFAC model tests",
    "psrk: predictive SRK model tests",
    "joback: Joback-Reid contribution model tests",
    "agani: Abdulelah-Gani contribution model tests",
    # Tests cases markers
    "acids: tests cases for acids",
    "alcohols: tests cases for alcohols",
    "aldehydes: tests cases for aldehydes",
    "aromatics: tests cases for aromatics",
    "complex: tests cases for complex compounds",
    "epoxides: tests cases for epoxides",
    "esters: tests cases for esters",
    "ethers: tests cases for ethers",
    "halogens: tests cases for halogens",
    "hydrocarbons: tests cases for hydrocarbons",
    "unsaturated_hydrocarbons: tests cases for insaturated hydrocarbons",
    "ketones: tests cases for ketones",
    "nitrogen: tests cases for nitrogen compounds",
    "particulars: tests cases for particular compounds",
    "silicon: tests cases for silicon compounds",
    "sulfur: tests cases for sulfur compounds",
]

[project]
name = "ugropy"
version = "3.0.5"
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 = [
    "rdkit >= 2023.9.5",
    "pandas >= 2.0.3",
    "pubchempy >= 1.0.4",
    "pint >= 0.22",
    "pulp >= 2.9.0; sys_platform != 'darwin'",
    "pulp == 2.9.0; sys_platform == 'darwin'",
]