content: [tool.poetry]
  name = "qsartuna"
  version = "3.1.4"
  description = "QSARtuna: QSAR using Optimization for Hyperparameter Tuning"
  authors = ["Molecular AI, AstraZeneca"]
  license = "Apache-2.0"
  readme = "README.md"
  packages = [
      { include = "optunaz" },
      { include = "qsartuna" },
  ]
  
  [tool.poetry.dependencies]
  python = "^3.10"
  numpy = "1.23.5"
  scipy = "1.9.2"
  pandas = "^1.5.3"
  jsonpickle = "^2.0"
  xgboost = "^1.3"
  rdkit = ">=2023.3.1"
  scikit-learn = "1.5.2"
  typing-extensions = ">=3.10, <5.0"
  apischema = "^0.17"
  chemprop = "1.6.1"
  descriptastorus = "^2.4"  # Chemprop dependency, but chemprop does not install it itself.
  prf = {git = "https://github.com/ireis/PRF.git", rev = "7ed097c26bbe9af0df0e724ac3b720f534cdc510"}  # There are no releases or tags, let's take the latest commit.
  jazzy = "0.0.14"
  shap = "0.41.0"
  MAPIE = "0.6.4"
  protobuf = "4.25.3" # 5.26.0 causes an error
  torch = "2.0.0"
  
  
  [tool.poetry.group.optimization.dependencies]
  mlflow = "^1.19"
  sqlalchemy = "1.4.46"
  optuna = "^3.1.1"
  
  [tool.poetry.group.dev.dependencies]
  pydantic = "1.10.17"
  coverage = ">5.1, <7.0"
  matplotlib = "3.7.1"
  nbsphinx = "^0.8"
  notebook = "^6.4"
  pytest = ">=6.2, <8.0"
  pytest-datadir = "^1.3"
  recommonmark = "^0.7"
  seaborn = "0.13.2"
  sphinx = "5.0.2"
  sphinx-apischema = "^0.1"
  sphinx-rtd-theme = "^1.0.0"
  autodoc-pydantic = "^1.8.0"
  sphinx-pydantic = "^0.1.1"
  pandoc = "^2.3"
  plotly = "5.15.0"
  
  [tool.poetry.group.automl.dependencies]
  pid = "3.0.4"
  
  [tool.poetry.group.peptide.dependencies]
  peptides = "0.3.2"
  chemistry-adapters = "0.0.2"
  mapchiral = "0.0.5"
  amorprot = "0.0.5"
  
  [tool.poetry.scripts]
  qsartuna-optimize = "qsartuna.optbuild:main"
  qsartuna-build = "qsartuna.optbuild:main"
  qsartuna-predict = "qsartuna.predict:main"
  qsartuna-schemagen = "qsartuna.schemagen:main"
  qsartuna-automl = "qsartuna.automl:main"
  qsartuna-metadata = "qsartuna.automl:meta"
  qsartuna-convert = "qsartuna.convert:main"
  
  [build-system]
  requires = ["poetry-core>=1.5.2"]
  build-backend = "poetry.core.masonry.api"