pyproject.toml

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

[project]
name = "syntemp"
version = "0.0.6"
authors = [
    {name="Tieu Long Phan", email="tieu@bioinf.uni-leipzig.de"}
]
description = "Graph-based reaction templates extraction"
readme = "README.md"
requires-python = ">=3.11"
classifiers = [
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.11",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
]
dependencies = [
    "rdkit>=2024.3.3",
    "networkx>=3.3",
    "seaborn>=0.13.2",
    "joblib>=1.3.2",
    "synrbl>=0.0.25",
    "synutility>=0.0.13"
]

[project.optional-dependencies]
all = [
    "dgl==2.1.0",
    "dgllife==0.3.2",
    "localmapper==0.1.3",
    "rxn-chem-utils==1.5.0",
    "rxn-utils==2.0.0",
    "rxnmapper==0.3.0",
    "chython==1.75",
    "chytorch==1.60",
    "chytorch-rxnmap==1.4",
    "torchdata==0.7.1"
]

[project.urls]
homepage = "https://github.com/TieuLongPhan/SynTemp"
source = "https://github.com/TieuLongPhan/SynTemp"
issues = "https://github.com/TieuLongPhan/SynTemp/issues"