content: [tool.poetry]
  name = "reaction_utils"
  version = "1.9.2"
  description = "Utilities for working with reactions, reaction templates and template extraction"
  authors = ["Genheden, Samuel <samuel.genheden@astrazeneca.com>", "Kannas, Christos <christos.kannas@astrazeneca.com>"]
  license = "Apache-2.0"
  readme = "README.md"
  homepage = "https://github.com/MolecularAI/reaction_utils/"
  repository = "https://github.com/MolecularAI/reaction_utils/"
  documentation = "https://molecularai.github.io/reaction_utils/"
  packages = [
      { include = "rxnutils" }
  ]
  
  [tool.poetry.dependencies]
  python = ">=3.9,<3.13"
  urllib3 = "^1.2.26"
  pandas = ">=1.0.0,<3.0.0"
  xxhash = "^3.0.0"
  rdchiral = "^1.1.0"
  PyYAML = "^6.0.1"
  swifter = "^1.0.9"
  metaflow = "^2.6.3"
  py7zr = "^1.0.0"
  Deprecated = "^1.2.13"
  wrapt-timeout-decorator = "^1.3.12"
  numpy = "^1.0.0"
  rdkit = "^2023.9.1"
  cgrtools = "^4.1.35"
  scipy = "^1.11.4"
  pydantic = "^2.8.2"
  apted = "^1.0.3"
  dask = ">=2024.4.1"
  onnxruntime = {version = "<1.17.0", optional=true}
  
  [tool.poetry.group.dev.dependencies]
  pytest = "^8.3.3"
  pytest-datadir = "^1.5.0"
  pytest-mock = "^3.14.0"
  pytest-cov = "^6.0.0"
  requests-mock = "^1.12.1"
  black = "^24.10.0"
  mypy = "^1.13.0"
  pre-commit = "^4.0.1"
  ipython = "^7.21.0"
  pylint = "^3.3.1"
  invoke = "^2.2.0"
  sphinx = "<8.1.0"
  
  [tool.poetry.extras]
  models = ["onnxruntime"]
  
  [build-system]
  requires = ["poetry-core>=1.0.0"]
  build-backend = "poetry.core.masonry.api"
  
  [tool.pylint.'MESSAGES CONTROL']
  max-line-length = 120
  max-args = 6
  max-attributes = 15
  max-public-methods = 25
  min-public-methods = 0
  disable = "W1203, W0707, W1514, W0602, typecheck"
  
  [tool.coverage.run]
  relative_files = true
  