pyproject.toml

[build-system]
requires = ["setuptools>=61.2", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "gc-meox-tms"
version = "1.0.1"
authors = [
    {name = "Ales Krenek", email = "ljocha@ics.muni.cz"},
    {name = "Maksym Skoryk", email = "maksym.skoryk@recetox.muni.cz"},
]
maintainers = [{name = "RECETOX", email = "GalaxyToolsDevelopmentandDeployment@space.muni.cz"}]
description = "In-silico MeOX/TMS derivatization of chemical compounds"
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
]
urls = {Homepage = "https://github.com/RECETOX/gc-meox-tms"}
requires-python = ">=3.8"
dependencies = ["rdkit"]

[project.readme]
file = "README.md"
content-type = "text/markdown"

[project.optional-dependencies]
dev = [
    "flake8",
    "mock",
    "pytest",
    "pytest-cov",
    "pytest-rerunfailures",
]
eda = [
    "jupyter",
    "py3Dmol",
]

[tool.setuptools]
packages = ["gc_meox_tms"]
include-package-data = false