QSARtuna

Documentation:

  • Intro and Quick Start
  • Jupyter Notebook: Preprocessing Data for QSARtuna
  • QSARtuna CLI Tutorial
  • AutoML (Automated model retraining)
  • List of available ML algorithms
  • List of available molecular descriptors
  • List of available evaluation splits
  • List of available data transform
  • List of available deduplicators
QSARtuna
  • Overview: module code

All modules for which code is available

  • optunaz.automl
  • optunaz.builder
  • optunaz.config
    • optunaz.config.build_from_opt
    • optunaz.config.buildconfig
    • optunaz.config.optconfig
  • optunaz.convert
  • optunaz.datareader
  • optunaz.descriptors
  • optunaz.evaluate
  • optunaz.explainability
  • optunaz.metircs
  • optunaz.model_writer
  • optunaz.objective
  • optunaz.optbuild
  • optunaz.predict
  • optunaz.schemagen
  • optunaz.three_step_opt_build_merge
  • optunaz.utils
    • optunaz.utils.enums
      • optunaz.utils.enums.building_configuration_enum
      • optunaz.utils.enums.configuration_enum
      • optunaz.utils.enums.interface_enum
      • optunaz.utils.enums.model_runner_enum
      • optunaz.utils.enums.objective_enum
      • optunaz.utils.enums.optimization_configuration_enum
      • optunaz.utils.enums.prediction_configuration_enum
      • optunaz.utils.enums.return_values_enum
      • optunaz.utils.enums.visualization_enum
    • optunaz.utils.files_paths
    • optunaz.utils.load_json
    • optunaz.utils.mlflow
    • optunaz.utils.preprocessing.deduplicator
    • optunaz.utils.preprocessing.splitter
    • optunaz.utils.preprocessing.transform
    • optunaz.utils.retraining
    • optunaz.utils.schema
    • optunaz.utils.tracking
  • optunaz.visualizer

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