content: [tool.poetry]
  name = "aizynthfinder"
  version = "4.4.0"
  description = "Retrosynthetic route finding using neural network guided Monte-Carlo tree search"
  authors = ["Molecular AI group <samuel.genheden@astrazeneca.com>"]
  license = "MIT"
  include = ["aizynthfinder/data/*.yml", "aizynthfinder/data/templates/*"]
  readme = "README.md"
  homepage = "https://github.com/MolecularAI/aizynthfinder/"
  repository = "https://github.com/MolecularAI/aizynthfinder/"
  documentation = "https://molecularai.github.io/aizynthfinder/"
  
  [tool.pytest.ini_options]
  mccabe-complexity = 9
  
  [tool.pylint.'MESSAGES CONTROL']
  max-line-length = 120
  max-args = 8
  max-attributes = 20
  min-public-methods = 0
  disable = "C0116, E0401, E1101, I1101, R0801, R0902, R0903, R0914, R1732, R1735, W0221, W0237, W0406, W0602, W0603, W0707, W1201, W1203, W1514, W3101"
  
  [tool.coverage.report]
  exclude_also = [
      "if TYPE_CHECKING:"
  ]
  
  [tool.poetry.dependencies]
  python = ">=3.9,<3.12"
  ipywidgets = "^7.5.1"
  jinja2 = "^3.0.0"
  jupyter = "^1.0.0"
  jupytext = "^1.3.3"
  notebook = "^6.5.3"
  networkx = "^2.4"
  deprecated = "^1.2.10"
  pandas = ">=1.0.0,<3.0.0"
  pillow = "^9.0.0"
  requests = "^2.23.0"
  rdchiral = "^1.0.0"
  rdkit = "^2023.9.1"
  tables = "^3.6.1"
  tqdm = "^4.42.1"
  onnxruntime = "<1.17.0"
  tensorflow = {version = ">=2.8.0,<2.16.1", optional=true}  
  grpcio = {version = "^1.24.0", optional=true}
  tensorflow-serving-api = {version = "^2.1.0", optional=true}
  pymongo = {version = "^3.10.1", optional=true}
  route-distances = {version = "^1.2.4", optional=true}
  scipy = {version = "^1.0", optional=true}
  matplotlib = "^3.0.0"
  timeout-decorator = {version = "^0.5.0", optional=true}
  molbloom = {version = "^2.1.0", optional=true}
  paretoset = "^1.2.3"
  seaborn = "^0.13.2"
  dask = ">=2024.4.1" 
  numpy = "<2.0.0"
  reaction-utils = "^1.8.0"
  
  [tool.poetry.dev-dependencies]
  black = "^22.0.0"
  invoke = "^2.2.0"
  pytest = "^6.2.2"
  pytest-black = "^0.3.12"
  pytest-cov = "^2.11.0"
  pytest-datadir = "^1.3.1"
  pytest-mock = "^3.5.0"
  pytest-mccabe = "^2.0.0"
  Sphinx = "^7.3.7"
  mypy = "^1.0.0"
  pylint = "^2.16.0"
  
  [tool.poetry.extras]
  all = ["pymongo", "route-distances", "scipy", "timeout-decorator", "molbloom"]
  tf = ["tensorflow", "grpcio", "tensorflow-serving-api"]
  
  [tool.poetry.scripts]
  aizynthapp = "aizynthfinder.interfaces.aizynthapp:main"
  aizynthcli = "aizynthfinder.interfaces.aizynthcli:main"
  cat_aizynth_output = "aizynthfinder.tools.cat_output:main"
  download_public_data = "aizynthfinder.tools.download_public_data:main"
  smiles2stock = "aizynthfinder.tools.make_stock:main"
  
  [tool.coverage.run]
  relative_files = true
  
  [build-system]
  requires = ["poetry_core>=1.0.0"]
  build-backend = "poetry.core.masonry.api"
  