pyproject.toml

[build-system]
requires = ["setuptools>=61.0"]
build-backend = "setuptools.build_meta"

[tool.setuptools]
include-package-data = true

[tool.setuptools.packages.find]
exclude = ["databases*", "paper*"]

[tool.setuptools.package-data]
"*" = ["*.smiles", "*.target"]

[tool.pytest.ini_options]
filterwarnings = [
    "ignore::DeprecationWarning",
]

[project]
name = "ecnet"
version = "4.1.4"
authors = [
    { name="Travis Kessler", email="travis.j.kessler@gmail.com" },
]
description = "Fuel property prediction using QSPR descriptors"
readme = "README.md"
requires-python = ">=3.11"
dependencies = [
    "torch==2.4.0",
    "scikit-learn==1.5.1",
    "padelpy==0.1.16",
    "alvadescpy==0.1.3",
    "ecabc==3.0.1"
]
classifiers = [
    "Programming Language :: Python :: 3.11",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
]

[project.urls]
"Homepage" = "https://github.com/ecrl/ecnet"
"Bug Tracker" = "https://github.com/ecrl/ecnet/issues"