pyproject.toml

[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[project]
name = "synutility"
version = "0.0.14"
authors = [
    {name="Tieu Long Phan", email="tieu@bioinf.uni-leipzig.de"}
]
description = "Utility for reaction modeling using graph grammar"
readme = "README.md"
long-description = {file = "CHANGELOG.md"}
long-description-content-type = "text/markdown"
requires-python = ">=3.11"
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
]
dependencies = [
    "scikit-learn>=1.4.0",
    "pandas>=1.5.3",
    "rdkit>=2024.3.3",
    "networkx>=3.3",
    "seaborn>=0.13.2",
    "requests>=2.32.3",
]

[project.optional-dependencies]
all = ["drfp==0.3.6", "xgboost>=2.1.1", "fgutils>=0.1.3", "rxn-chem-utils==1.5.0", "rxn-utils==2.0.0", "rxnmapper==0.3.0"]

[project.urls]
homepage = "https://github.com/TieuLongPhan/SynUtils"
source = "https://github.com/TieuLongPhan/SynUtils"
issues = "https://github.com/TieuLongPhan/SynUtils/issues"
documentation = "https://tieulongphan.github.io/SynUtils/"