content: [project]
  name = "reinvent"  # Normalized according to https://packaging.python.org/en/latest/specifications/name-normalization/
  description = "Reinvent 4"
  authors = [{name = "AstraZeneca"}]
  maintainers = [{name = "Hannes Löffler", email = "hannes.loeffler@gmail.com"}]
  readme = "README.md"
  requires-python = ">=3.10"
  license = { file = "LICENSE" }
  keywords = [
    "reinvent",
    "de novo drug design",
    "ai",
    "artificial intelligence",
    "molecules",
    "molecule generation",
    "linker design",
    "generative ai",
    "chemistry",
    "medicinal chemistry",
    "computational chemistry",
    "cheminformatics",
  ]
  classifiers = [
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: Apache Software License",
    "Operating System :: MacOS",
    "Operating System :: POSIX :: Linux",
    "Programming Language :: Python",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Artificial Intelligence",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Medical Science Apps.",
    "Typing :: Typed",
  ]
  
  dynamic = ["version"]
  
  # We go quite defensive and add upper bounds,
  # in case major version updates break backward compatibility.
  dependencies = [
    "chemprop >=1.5.2,<1.6",
    "descriptastorus >=2.6.1,<3.0", # Hidden chemprop dependency
    "funcy >=2,<3",
    "matplotlib >=3.7,<4",
    "mmpdb >=2.1,<3",
    "molvs >=0.1.1,<0.2",
    "numpy >=1.21,<2",
    "openEye-toolkits >=2022",  # Requires --extra-index-url=https://pypi.anaconda.org/OpenEye/simple
    "pandas >=2,<3",
    "Pillow >=10.0,<11.0",
    "pydantic >=2,<3",
    "pytest >=8,<9",
    "pytest-mock >=3.7,<4",
    "python-dotenv >=1.0,<2",
    "PyYAML >=6.0",
    "rdkit >=2021.0",
    "requests >=2.28,<3",
    "requests_mock >=1.10,<2",
    "tenacity >=8.2,<9",
    "tensorboard >=2,<3",
    "tomli >=2.0,<3",
    "torch==2.7.1", # Requires --extra-index-url https://download.pytorch.org/whl/cu121
    "torchvision",
    "tqdm >=4.64,<5",
    "apted >=1.0.3, <2",
    "typing_extensions >=4.0,<5",
    "xxhash >=3,<4",
  ]
  
  [project.scripts]
  reinvent = "reinvent.Reinvent:main_script"
  reinvent_datapre = "reinvent.datapipeline.preprocess:main_script"
  
  
  [project.urls]
  homepage = "https://github.com/MolecularAI"
  repository = "https://github.com/MolecularAI/REINVENT4,git"
  public-repository = "https://github.com/MolecularAI/REINVENT4,git"
  
  
  [tool.setuptools]
  include-package-data = true
  
  
  [tool.setuptools.dynamic.version]
  attr = "reinvent.version.__version__"
  
  
  [build-system]
  requires = ["setuptools"]
  build-backend = "setuptools.build_meta"
  
  
  [tool.setuptools.packages.find]
  where = [".", "configs"]
  include = ["reinvent*"]
  namespaces = true
  
  
  [tool.setuptools.package-data]
  "*" = ["*.pkl.gz"]
  
  
  [tool.black]
  line-length = 100
  