pyproject.toml

[build-system]
requires = ["setuptools>=42", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "chebifier"
version = "1.2.1"
description = "An AI ensemble model for predicting chemical classes"
readme = "README.md"
requires-python = ">=3.9"
license = {file = "LICENSE"}
authors = [
    {name = "Simon Flügel", email = "simon.fluegel@uni-osnabrueck.de"}
]
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
    "Operating System :: OS Independent",
]
dependencies = [
    "click",
    "pyyaml",
    "tqdm",
    "rdkit",
    # Package to install manually if required
    #"chebai>=1.0.1",
    #"chemlog>=1.0.4",

    # pypi does not support git dependencies
    #"chemlog_extra @ git+https://github.com/ChEB-AI/chemlog-extra.git",

    # forked version of c3p is windows-compatible
    #"c3p @ git+https://github.com/sfluegel05/c3p.git"
]


[tool.setuptools]
packages = ["chebifier", "chebifier.ensemble", "chebifier.prediction_models"]

[tool.setuptools.package-data]
chebifier = ["*.yml"]

[project.optional-dependencies]
dev = ["black", "isort", "pre-commit"]