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OCDocker 0.13.5 documentation
OCDocker 0.13.5 documentation

Contents:

  • Welcome to OCDocker’s documentation!
    • OCDocker package
      • OCDocker.DB package
        • OCDocker.DB.Models package
          • OCDocker.DB.Models.Base module
          • OCDocker.DB.Models.Complexes module
          • OCDocker.DB.Models.Ligands module
          • OCDocker.DB.Models.Receptors module
        • OCDocker.DB.DB module
        • OCDocker.DB.DBMinimal module
        • OCDocker.DB.DUDEz module
        • OCDocker.DB.PDBbind module
        • OCDocker.DB.baseDB module
      • OCDocker.Docking package
        • OCDocker.Docking.Future package
          • OCDocker.Docking.Future.Dock3 module
          • OCDocker.Docking.Future.Dock6 module
          • OCDocker.Docking.Future.GEMDOCK module
          • OCDocker.Docking.Future.Ledock module
          • OCDocker.Docking.Future.RDock module
        • OCDocker.Docking.PLANTS module
        • OCDocker.Docking.Smina module
        • OCDocker.Docking.Vina module
        • OCDocker.Docking.Gnina module
        • OCDocker.Docking.BaseVinaLike module
      • OCDocker.CLI package
      • OCDocker.OCScore package
        • OCDocker.OCScore.Analysis package
          • OCDocker.OCScore.Analysis.Correlation package
          • OCDocker.OCScore.Analysis.FeatureImportance module
          • OCDocker.OCScore.Analysis.Metrics package
            • OCDocker.OCScore.Analysis.Metrics.Bootstrap module
            • OCDocker.OCScore.Analysis.Metrics.Ranking module
          • OCDocker.OCScore.Analysis.NNUtils package
          • OCDocker.OCScore.Analysis.PerformanceEvaluation package
          • OCDocker.OCScore.Analysis.Plotting package
            • OCDocker.OCScore.Analysis.Plotting.Colouring module
            • OCDocker.OCScore.Analysis.Plotting.Core module
            • OCDocker.OCScore.Analysis.Plotting.ImpactPlots
            • OCDocker.OCScore.Analysis.Plotting.MetricsPlots module
            • OCDocker.OCScore.Analysis.Plotting.Stats module
          • OCDocker.OCScore.Analysis.RankingMetrics
          • OCDocker.OCScore.Analysis.SHAP package
            • OCDocker.OCScore.Analysis.SHAP.Cli module
            • OCDocker.OCScore.Analysis.SHAP.Data module
            • OCDocker.OCScore.Analysis.SHAP.Explain module
            • OCDocker.OCScore.Analysis.SHAP.Model module
            • OCDocker.OCScore.Analysis.SHAP.Plots module
            • OCDocker.OCScore.Analysis.SHAP.Runner module
            • OCDocker.OCScore.Analysis.SHAP.Studies module
          • OCDocker.OCScore.Analysis.Impact package
          • OCDocker.OCScore.Analysis.StatTests package
          • OCDocker.OCScore.Analysis.StudyProcessing package
        • OCDocker.OCScore.DNN package
          • OCDocker.OCScore.DNN.DNNOptimizer module
          • OCDocker.OCScore.DNN.future package
            • OCDocker.OCScore.DNN.future.DNNOptimizer module
            • OCDocker.OCScore.DNN.future.datasets module
            • OCDocker.OCScore.DNN.future.losses module
            • OCDocker.OCScore.DNN.future.metrics module
            • OCDocker.OCScore.DNN.future.models module
        • OCDocker.OCScore.Dimensionality package
          • OCDocker.OCScore.Dimensionality.AutoencoderOptimizer module
          • OCDocker.OCScore.Dimensionality.GeneticAlgorithm module
          • OCDocker.OCScore.Dimensionality.PCA module
          • OCDocker.OCScore.Dimensionality.future package
            • OCDocker.OCScore.Dimensionality.future.AETrainer module
            • OCDocker.OCScore.Dimensionality.future.Autoencoder module
            • OCDocker.OCScore.Dimensionality.future.AutoencoderOptimizer module
            • OCDocker.OCScore.Dimensionality.future.datasets module
            • OCDocker.OCScore.Dimensionality.future.losses module
            • OCDocker.OCScore.Dimensionality.future.utils module
        • OCDocker.OCScore.Optimization package
          • OCDocker.OCScore.Optimization.DNN module
          • OCDocker.OCScore.Optimization.Transformer module
          • OCDocker.OCScore.Optimization.XGBoost module
          • OCDocker.OCScore.Optimization.future package
            • OCDocker.OCScore.Optimization.future.DNN module
        • OCDocker.OCScore.Transformer package
          • OCDocker.OCScore.Transformer.TransOptimizer module
        • OCDocker.OCScore.Utils package
          • OCDocker.OCScore.Utils.Data module
          • OCDocker.OCScore.Utils.Evaluation module
          • OCDocker.OCScore.Utils.IO module
          • OCDocker.OCScore.Utils.Plotting module
          • OCDocker.OCScore.Utils.SimpleConsensus module
          • OCDocker.OCScore.Utils.StudyParser module
          • OCDocker.OCScore.Utils.Workers module
        • OCDocker.OCScore.XGBoost package
          • OCDocker.OCScore.XGBoost.OCxgboost module
          • OCDocker.OCScore.XGBoost.XGBoostOptimizer module
        • OCDocker.OCScore.Scoring module
      • OCDocker.Processing package
        • OCDocker.Processing.Postprocessing package
          • OCDocker.Processing.Postprocessing.Digest module
        • OCDocker.Processing.Preprocessing package
          • OCDocker.Processing.Preprocessing.Prepare module
          • OCDocker.Processing.Preprocessing.RmsdClustering module
        • OCDocker.Processing.Dock module
        • OCDocker.Processing.GarbageCollection module
      • OCDocker.Rescoring package
        • OCDocker.Rescoring.ODDT module
      • OCDocker.Toolbox package
        • OCDocker.Toolbox.Basetools module
        • OCDocker.Toolbox.Constants module
        • OCDocker.Toolbox.Conversion module
        • OCDocker.Toolbox.Downloading module
        • OCDocker.Toolbox.FilesFolders module
        • OCDocker.Toolbox.IO module
        • OCDocker.Toolbox.Logging module
        • OCDocker.Toolbox.MoleculeProcessing module
        • OCDocker.Toolbox.Preparation module
        • OCDocker.Toolbox.Printing module
        • OCDocker.Toolbox.Reproducibility module
        • OCDocker.Toolbox.Running module
        • OCDocker.Toolbox.Security module
        • OCDocker.Toolbox.Validation module
      • OCDocker.Config module
      • OCDocker.Error module
      • OCDocker.Initialise module
      • OCDocker.Ligand module
      • OCDocker.Receptor module
    • OCDocker
      • OCDocker package
        • OCDocker.DB package
          • OCDocker.DB.Models package
            • OCDocker.DB.Models.Base module
            • OCDocker.DB.Models.Complexes module
            • OCDocker.DB.Models.Ligands module
            • OCDocker.DB.Models.Receptors module
          • OCDocker.DB.DB module
          • OCDocker.DB.DBMinimal module
          • OCDocker.DB.DUDEz module
          • OCDocker.DB.PDBbind module
          • OCDocker.DB.baseDB module
        • OCDocker.Docking package
          • OCDocker.Docking.Future package
            • OCDocker.Docking.Future.Dock3 module
            • OCDocker.Docking.Future.Dock6 module
            • OCDocker.Docking.Future.GEMDOCK module
            • OCDocker.Docking.Future.Ledock module
            • OCDocker.Docking.Future.RDock module
          • OCDocker.Docking.PLANTS module
          • OCDocker.Docking.Smina module
          • OCDocker.Docking.Vina module
          • OCDocker.Docking.Gnina module
          • OCDocker.Docking.BaseVinaLike module
        • OCDocker.CLI package
        • OCDocker.OCScore package
          • OCDocker.OCScore.Analysis package
            • OCDocker.OCScore.Analysis.Correlation package
            • OCDocker.OCScore.Analysis.FeatureImportance module
            • OCDocker.OCScore.Analysis.Metrics package
              • OCDocker.OCScore.Analysis.Metrics.Bootstrap module
              • OCDocker.OCScore.Analysis.Metrics.Ranking module
            • OCDocker.OCScore.Analysis.NNUtils package
            • OCDocker.OCScore.Analysis.PerformanceEvaluation package
            • OCDocker.OCScore.Analysis.Plotting package
              • OCDocker.OCScore.Analysis.Plotting.Colouring module
              • OCDocker.OCScore.Analysis.Plotting.Core module
              • OCDocker.OCScore.Analysis.Plotting.ImpactPlots
              • OCDocker.OCScore.Analysis.Plotting.MetricsPlots module
              • OCDocker.OCScore.Analysis.Plotting.Stats module
            • OCDocker.OCScore.Analysis.RankingMetrics
            • OCDocker.OCScore.Analysis.SHAP package
              • OCDocker.OCScore.Analysis.SHAP.Cli module
              • OCDocker.OCScore.Analysis.SHAP.Data module
              • OCDocker.OCScore.Analysis.SHAP.Explain module
              • OCDocker.OCScore.Analysis.SHAP.Model module
              • OCDocker.OCScore.Analysis.SHAP.Plots module
              • OCDocker.OCScore.Analysis.SHAP.Runner module
              • OCDocker.OCScore.Analysis.SHAP.Studies module
            • OCDocker.OCScore.Analysis.Impact package
            • OCDocker.OCScore.Analysis.StatTests package
            • OCDocker.OCScore.Analysis.StudyProcessing package
          • OCDocker.OCScore.DNN package
            • OCDocker.OCScore.DNN.DNNOptimizer module
            • OCDocker.OCScore.DNN.future package
              • OCDocker.OCScore.DNN.future.DNNOptimizer module
              • OCDocker.OCScore.DNN.future.datasets module
              • OCDocker.OCScore.DNN.future.losses module
              • OCDocker.OCScore.DNN.future.metrics module
              • OCDocker.OCScore.DNN.future.models module
          • OCDocker.OCScore.Dimensionality package
            • OCDocker.OCScore.Dimensionality.AutoencoderOptimizer module
            • OCDocker.OCScore.Dimensionality.GeneticAlgorithm module
            • OCDocker.OCScore.Dimensionality.PCA module
            • OCDocker.OCScore.Dimensionality.future package
              • OCDocker.OCScore.Dimensionality.future.AETrainer module
              • OCDocker.OCScore.Dimensionality.future.Autoencoder module
              • OCDocker.OCScore.Dimensionality.future.AutoencoderOptimizer module
              • OCDocker.OCScore.Dimensionality.future.datasets module
              • OCDocker.OCScore.Dimensionality.future.losses module
              • OCDocker.OCScore.Dimensionality.future.utils module
          • OCDocker.OCScore.Optimization package
            • OCDocker.OCScore.Optimization.DNN module
            • OCDocker.OCScore.Optimization.Transformer module
            • OCDocker.OCScore.Optimization.XGBoost module
            • OCDocker.OCScore.Optimization.future package
              • OCDocker.OCScore.Optimization.future.DNN module
          • OCDocker.OCScore.Transformer package
            • OCDocker.OCScore.Transformer.TransOptimizer module
          • OCDocker.OCScore.Utils package
            • OCDocker.OCScore.Utils.Data module
            • OCDocker.OCScore.Utils.Evaluation module
            • OCDocker.OCScore.Utils.IO module
            • OCDocker.OCScore.Utils.Plotting module
            • OCDocker.OCScore.Utils.SimpleConsensus module
            • OCDocker.OCScore.Utils.StudyParser module
            • OCDocker.OCScore.Utils.Workers module
          • OCDocker.OCScore.XGBoost package
            • OCDocker.OCScore.XGBoost.OCxgboost module
            • OCDocker.OCScore.XGBoost.XGBoostOptimizer module
          • OCDocker.OCScore.Scoring module
        • OCDocker.Processing package
          • OCDocker.Processing.Postprocessing package
            • OCDocker.Processing.Postprocessing.Digest module
          • OCDocker.Processing.Preprocessing package
            • OCDocker.Processing.Preprocessing.Prepare module
            • OCDocker.Processing.Preprocessing.RmsdClustering module
          • OCDocker.Processing.Dock module
          • OCDocker.Processing.GarbageCollection module
        • OCDocker.Rescoring package
          • OCDocker.Rescoring.ODDT module
        • OCDocker.Toolbox package
          • OCDocker.Toolbox.Basetools module
          • OCDocker.Toolbox.Constants module
          • OCDocker.Toolbox.Conversion module
          • OCDocker.Toolbox.Downloading module
          • OCDocker.Toolbox.FilesFolders module
          • OCDocker.Toolbox.IO module
          • OCDocker.Toolbox.Logging module
          • OCDocker.Toolbox.MoleculeProcessing module
          • OCDocker.Toolbox.Preparation module
          • OCDocker.Toolbox.Printing module
          • OCDocker.Toolbox.Reproducibility module
          • OCDocker.Toolbox.Running module
          • OCDocker.Toolbox.Security module
          • OCDocker.Toolbox.Validation module
        • OCDocker.Config module
        • OCDocker.Error module
        • OCDocker.Initialise module
        • OCDocker.Ligand module
        • OCDocker.Receptor module
    • OCDockerConsole
  • Indices and tables
  • Installation
  • OCDocker
    • OCDocker package
      • OCDocker.DB package
        • OCDocker.DB.Models package
          • OCDocker.DB.Models.Base module
          • OCDocker.DB.Models.Complexes module
          • OCDocker.DB.Models.Ligands module
          • OCDocker.DB.Models.Receptors module
        • OCDocker.DB.DB module
        • OCDocker.DB.DBMinimal module
        • OCDocker.DB.DUDEz module
        • OCDocker.DB.PDBbind module
        • OCDocker.DB.baseDB module
      • OCDocker.Docking package
        • OCDocker.Docking.Future package
          • OCDocker.Docking.Future.Dock3 module
          • OCDocker.Docking.Future.Dock6 module
          • OCDocker.Docking.Future.GEMDOCK module
          • OCDocker.Docking.Future.Ledock module
          • OCDocker.Docking.Future.RDock module
        • OCDocker.Docking.PLANTS module
        • OCDocker.Docking.Smina module
        • OCDocker.Docking.Vina module
        • OCDocker.Docking.Gnina module
        • OCDocker.Docking.BaseVinaLike module
      • OCDocker.CLI package
      • OCDocker.OCScore package
        • OCDocker.OCScore.Analysis package
          • OCDocker.OCScore.Analysis.Correlation package
          • OCDocker.OCScore.Analysis.FeatureImportance module
          • OCDocker.OCScore.Analysis.Metrics package
            • OCDocker.OCScore.Analysis.Metrics.Bootstrap module
            • OCDocker.OCScore.Analysis.Metrics.Ranking module
          • OCDocker.OCScore.Analysis.NNUtils package
          • OCDocker.OCScore.Analysis.PerformanceEvaluation package
          • OCDocker.OCScore.Analysis.Plotting package
            • OCDocker.OCScore.Analysis.Plotting.Colouring module
            • OCDocker.OCScore.Analysis.Plotting.Core module
            • OCDocker.OCScore.Analysis.Plotting.ImpactPlots
            • OCDocker.OCScore.Analysis.Plotting.MetricsPlots module
            • OCDocker.OCScore.Analysis.Plotting.Stats module
          • OCDocker.OCScore.Analysis.RankingMetrics
          • OCDocker.OCScore.Analysis.SHAP package
            • OCDocker.OCScore.Analysis.SHAP.Cli module
            • OCDocker.OCScore.Analysis.SHAP.Data module
            • OCDocker.OCScore.Analysis.SHAP.Explain module
            • OCDocker.OCScore.Analysis.SHAP.Model module
            • OCDocker.OCScore.Analysis.SHAP.Plots module
            • OCDocker.OCScore.Analysis.SHAP.Runner module
            • OCDocker.OCScore.Analysis.SHAP.Studies module
          • OCDocker.OCScore.Analysis.Impact package
          • OCDocker.OCScore.Analysis.StatTests package
          • OCDocker.OCScore.Analysis.StudyProcessing package
        • OCDocker.OCScore.DNN package
          • OCDocker.OCScore.DNN.DNNOptimizer module
          • OCDocker.OCScore.DNN.future package
            • OCDocker.OCScore.DNN.future.DNNOptimizer module
            • OCDocker.OCScore.DNN.future.datasets module
            • OCDocker.OCScore.DNN.future.losses module
            • OCDocker.OCScore.DNN.future.metrics module
            • OCDocker.OCScore.DNN.future.models module
        • OCDocker.OCScore.Dimensionality package
          • OCDocker.OCScore.Dimensionality.AutoencoderOptimizer module
          • OCDocker.OCScore.Dimensionality.GeneticAlgorithm module
          • OCDocker.OCScore.Dimensionality.PCA module
          • OCDocker.OCScore.Dimensionality.future package
            • OCDocker.OCScore.Dimensionality.future.AETrainer module
            • OCDocker.OCScore.Dimensionality.future.Autoencoder module
            • OCDocker.OCScore.Dimensionality.future.AutoencoderOptimizer module
            • OCDocker.OCScore.Dimensionality.future.datasets module
            • OCDocker.OCScore.Dimensionality.future.losses module
            • OCDocker.OCScore.Dimensionality.future.utils module
        • OCDocker.OCScore.Optimization package
          • OCDocker.OCScore.Optimization.DNN module
          • OCDocker.OCScore.Optimization.Transformer module
          • OCDocker.OCScore.Optimization.XGBoost module
          • OCDocker.OCScore.Optimization.future package
            • OCDocker.OCScore.Optimization.future.DNN module
        • OCDocker.OCScore.Transformer package
          • OCDocker.OCScore.Transformer.TransOptimizer module
        • OCDocker.OCScore.Utils package
          • OCDocker.OCScore.Utils.Data module
          • OCDocker.OCScore.Utils.Evaluation module
          • OCDocker.OCScore.Utils.IO module
          • OCDocker.OCScore.Utils.Plotting module
          • OCDocker.OCScore.Utils.SimpleConsensus module
          • OCDocker.OCScore.Utils.StudyParser module
          • OCDocker.OCScore.Utils.Workers module
        • OCDocker.OCScore.XGBoost package
          • OCDocker.OCScore.XGBoost.OCxgboost module
          • OCDocker.OCScore.XGBoost.XGBoostOptimizer module
        • OCDocker.OCScore.Scoring module
      • OCDocker.Processing package
        • OCDocker.Processing.Postprocessing package
          • OCDocker.Processing.Postprocessing.Digest module
        • OCDocker.Processing.Preprocessing package
          • OCDocker.Processing.Preprocessing.Prepare module
          • OCDocker.Processing.Preprocessing.RmsdClustering module
        • OCDocker.Processing.Dock module
        • OCDocker.Processing.GarbageCollection module
      • OCDocker.Rescoring package
        • OCDocker.Rescoring.ODDT module
      • OCDocker.Toolbox package
        • OCDocker.Toolbox.Basetools module
        • OCDocker.Toolbox.Constants module
        • OCDocker.Toolbox.Conversion module
        • OCDocker.Toolbox.Downloading module
        • OCDocker.Toolbox.FilesFolders module
        • OCDocker.Toolbox.IO module
        • OCDocker.Toolbox.Logging module
        • OCDocker.Toolbox.MoleculeProcessing module
        • OCDocker.Toolbox.Preparation module
        • OCDocker.Toolbox.Printing module
        • OCDocker.Toolbox.Reproducibility module
        • OCDocker.Toolbox.Running module
        • OCDocker.Toolbox.Security module
        • OCDocker.Toolbox.Validation module
      • OCDocker.Config module
      • OCDocker.Error module
      • OCDocker.Initialise module
      • OCDocker.Ligand module
      • OCDocker.Receptor module
  • Examples
    • CLI Examples
    • Python API Examples
    • OCScore Pipeline Examples
    • CLI Examples
    • Python API Examples
    • OCScore Pipeline Examples
  • OCDocker package
    • OCDocker.DB package
      • OCDocker.DB.Models package
        • OCDocker.DB.Models.Base module
        • OCDocker.DB.Models.Complexes module
        • OCDocker.DB.Models.Ligands module
        • OCDocker.DB.Models.Receptors module
      • OCDocker.DB.DB module
      • OCDocker.DB.DBMinimal module
      • OCDocker.DB.DUDEz module
      • OCDocker.DB.PDBbind module
      • OCDocker.DB.baseDB module
    • OCDocker.Docking package
      • OCDocker.Docking.Future package
        • OCDocker.Docking.Future.Dock3 module
        • OCDocker.Docking.Future.Dock6 module
        • OCDocker.Docking.Future.GEMDOCK module
        • OCDocker.Docking.Future.Ledock module
        • OCDocker.Docking.Future.RDock module
      • OCDocker.Docking.PLANTS module
      • OCDocker.Docking.Smina module
      • OCDocker.Docking.Vina module
      • OCDocker.Docking.Gnina module
      • OCDocker.Docking.BaseVinaLike module
    • OCDocker.CLI package
    • OCDocker.OCScore package
      • OCDocker.OCScore.Analysis package
        • OCDocker.OCScore.Analysis.Correlation package
        • OCDocker.OCScore.Analysis.FeatureImportance module
        • OCDocker.OCScore.Analysis.Metrics package
          • OCDocker.OCScore.Analysis.Metrics.Bootstrap module
          • OCDocker.OCScore.Analysis.Metrics.Ranking module
        • OCDocker.OCScore.Analysis.NNUtils package
        • OCDocker.OCScore.Analysis.PerformanceEvaluation package
        • OCDocker.OCScore.Analysis.Plotting package
          • OCDocker.OCScore.Analysis.Plotting.Colouring module
          • OCDocker.OCScore.Analysis.Plotting.Core module
          • OCDocker.OCScore.Analysis.Plotting.ImpactPlots
          • OCDocker.OCScore.Analysis.Plotting.MetricsPlots module
          • OCDocker.OCScore.Analysis.Plotting.Stats module
        • OCDocker.OCScore.Analysis.RankingMetrics
        • OCDocker.OCScore.Analysis.SHAP package
          • OCDocker.OCScore.Analysis.SHAP.Cli module
          • OCDocker.OCScore.Analysis.SHAP.Data module
          • OCDocker.OCScore.Analysis.SHAP.Explain module
          • OCDocker.OCScore.Analysis.SHAP.Model module
          • OCDocker.OCScore.Analysis.SHAP.Plots module
          • OCDocker.OCScore.Analysis.SHAP.Runner module
          • OCDocker.OCScore.Analysis.SHAP.Studies module
        • OCDocker.OCScore.Analysis.Impact package
        • OCDocker.OCScore.Analysis.StatTests package
        • OCDocker.OCScore.Analysis.StudyProcessing package
      • OCDocker.OCScore.DNN package
        • OCDocker.OCScore.DNN.DNNOptimizer module
        • OCDocker.OCScore.DNN.future package
          • OCDocker.OCScore.DNN.future.DNNOptimizer module
          • OCDocker.OCScore.DNN.future.datasets module
          • OCDocker.OCScore.DNN.future.losses module
          • OCDocker.OCScore.DNN.future.metrics module
          • OCDocker.OCScore.DNN.future.models module
      • OCDocker.OCScore.Dimensionality package
        • OCDocker.OCScore.Dimensionality.AutoencoderOptimizer module
        • OCDocker.OCScore.Dimensionality.GeneticAlgorithm module
        • OCDocker.OCScore.Dimensionality.PCA module
        • OCDocker.OCScore.Dimensionality.future package
          • OCDocker.OCScore.Dimensionality.future.AETrainer module
          • OCDocker.OCScore.Dimensionality.future.Autoencoder module
          • OCDocker.OCScore.Dimensionality.future.AutoencoderOptimizer module
          • OCDocker.OCScore.Dimensionality.future.datasets module
          • OCDocker.OCScore.Dimensionality.future.losses module
          • OCDocker.OCScore.Dimensionality.future.utils module
      • OCDocker.OCScore.Optimization package
        • OCDocker.OCScore.Optimization.DNN module
        • OCDocker.OCScore.Optimization.Transformer module
        • OCDocker.OCScore.Optimization.XGBoost module
        • OCDocker.OCScore.Optimization.future package
          • OCDocker.OCScore.Optimization.future.DNN module
      • OCDocker.OCScore.Transformer package
        • OCDocker.OCScore.Transformer.TransOptimizer module
      • OCDocker.OCScore.Utils package
        • OCDocker.OCScore.Utils.Data module
        • OCDocker.OCScore.Utils.Evaluation module
        • OCDocker.OCScore.Utils.IO module
        • OCDocker.OCScore.Utils.Plotting module
        • OCDocker.OCScore.Utils.SimpleConsensus module
        • OCDocker.OCScore.Utils.StudyParser module
        • OCDocker.OCScore.Utils.Workers module
      • OCDocker.OCScore.XGBoost package
        • OCDocker.OCScore.XGBoost.OCxgboost module
        • OCDocker.OCScore.XGBoost.XGBoostOptimizer module
      • OCDocker.OCScore.Scoring module
    • OCDocker.Processing package
      • OCDocker.Processing.Postprocessing package
        • OCDocker.Processing.Postprocessing.Digest module
      • OCDocker.Processing.Preprocessing package
        • OCDocker.Processing.Preprocessing.Prepare module
        • OCDocker.Processing.Preprocessing.RmsdClustering module
      • OCDocker.Processing.Dock module
      • OCDocker.Processing.GarbageCollection module
    • OCDocker.Rescoring package
      • OCDocker.Rescoring.ODDT module
    • OCDocker.Toolbox package
      • OCDocker.Toolbox.Basetools module
      • OCDocker.Toolbox.Constants module
      • OCDocker.Toolbox.Conversion module
      • OCDocker.Toolbox.Downloading module
      • OCDocker.Toolbox.FilesFolders module
      • OCDocker.Toolbox.IO module
      • OCDocker.Toolbox.Logging module
      • OCDocker.Toolbox.MoleculeProcessing module
      • OCDocker.Toolbox.Preparation module
      • OCDocker.Toolbox.Printing module
      • OCDocker.Toolbox.Reproducibility module
      • OCDocker.Toolbox.Running module
      • OCDocker.Toolbox.Security module
      • OCDocker.Toolbox.Validation module
    • OCDocker.Config module
    • OCDocker.Error module
    • OCDocker.Initialise module
    • OCDocker.Ligand module
    • OCDocker.Receptor module
  • OCDocker.DB package
    • OCDocker.DB.Models package
      • OCDocker.DB.Models.Base module
      • OCDocker.DB.Models.Complexes module
      • OCDocker.DB.Models.Ligands module
      • OCDocker.DB.Models.Receptors module
    • OCDocker.DB.DB module
    • OCDocker.DB.DBMinimal module
    • OCDocker.DB.DUDEz module
    • OCDocker.DB.PDBbind module
    • OCDocker.DB.baseDB module
  • OCDocker.Docking package
    • OCDocker.Docking.Future package
      • OCDocker.Docking.Future.Dock3 module
      • OCDocker.Docking.Future.Dock6 module
      • OCDocker.Docking.Future.GEMDOCK module
      • OCDocker.Docking.Future.Ledock module
      • OCDocker.Docking.Future.RDock module
    • OCDocker.Docking.PLANTS module
    • OCDocker.Docking.Smina module
    • OCDocker.Docking.Vina module
    • OCDocker.Docking.Gnina module
    • OCDocker.Docking.BaseVinaLike module
  • OCDocker.OCScore package
    • OCDocker.OCScore.Analysis package
      • OCDocker.OCScore.Analysis.Correlation package
      • OCDocker.OCScore.Analysis.FeatureImportance module
      • OCDocker.OCScore.Analysis.Metrics package
        • OCDocker.OCScore.Analysis.Metrics.Bootstrap module
        • OCDocker.OCScore.Analysis.Metrics.Ranking module
      • OCDocker.OCScore.Analysis.NNUtils package
      • OCDocker.OCScore.Analysis.PerformanceEvaluation package
      • OCDocker.OCScore.Analysis.Plotting package
        • OCDocker.OCScore.Analysis.Plotting.Colouring module
        • OCDocker.OCScore.Analysis.Plotting.Core module
        • OCDocker.OCScore.Analysis.Plotting.ImpactPlots
        • OCDocker.OCScore.Analysis.Plotting.MetricsPlots module
        • OCDocker.OCScore.Analysis.Plotting.Stats module
      • OCDocker.OCScore.Analysis.RankingMetrics
      • OCDocker.OCScore.Analysis.SHAP package
        • OCDocker.OCScore.Analysis.SHAP.Cli module
        • OCDocker.OCScore.Analysis.SHAP.Data module
        • OCDocker.OCScore.Analysis.SHAP.Explain module
        • OCDocker.OCScore.Analysis.SHAP.Model module
        • OCDocker.OCScore.Analysis.SHAP.Plots module
        • OCDocker.OCScore.Analysis.SHAP.Runner module
        • OCDocker.OCScore.Analysis.SHAP.Studies module
      • OCDocker.OCScore.Analysis.Impact package
      • OCDocker.OCScore.Analysis.StatTests package
      • OCDocker.OCScore.Analysis.StudyProcessing package
    • OCDocker.OCScore.DNN package
      • OCDocker.OCScore.DNN.DNNOptimizer module
      • OCDocker.OCScore.DNN.future package
        • OCDocker.OCScore.DNN.future.DNNOptimizer module
        • OCDocker.OCScore.DNN.future.datasets module
        • OCDocker.OCScore.DNN.future.losses module
        • OCDocker.OCScore.DNN.future.metrics module
        • OCDocker.OCScore.DNN.future.models module
    • OCDocker.OCScore.Dimensionality package
      • OCDocker.OCScore.Dimensionality.AutoencoderOptimizer module
      • OCDocker.OCScore.Dimensionality.GeneticAlgorithm module
      • OCDocker.OCScore.Dimensionality.PCA module
      • OCDocker.OCScore.Dimensionality.future package
        • OCDocker.OCScore.Dimensionality.future.AETrainer module
        • OCDocker.OCScore.Dimensionality.future.Autoencoder module
        • OCDocker.OCScore.Dimensionality.future.AutoencoderOptimizer module
        • OCDocker.OCScore.Dimensionality.future.datasets module
        • OCDocker.OCScore.Dimensionality.future.losses module
        • OCDocker.OCScore.Dimensionality.future.utils module
    • OCDocker.OCScore.Optimization package
      • OCDocker.OCScore.Optimization.DNN module
      • OCDocker.OCScore.Optimization.Transformer module
      • OCDocker.OCScore.Optimization.XGBoost module
      • OCDocker.OCScore.Optimization.future package
        • OCDocker.OCScore.Optimization.future.DNN module
    • OCDocker.OCScore.Transformer package
      • OCDocker.OCScore.Transformer.TransOptimizer module
    • OCDocker.OCScore.Utils package
      • OCDocker.OCScore.Utils.Data module
      • OCDocker.OCScore.Utils.Evaluation module
      • OCDocker.OCScore.Utils.IO module
      • OCDocker.OCScore.Utils.Plotting module
      • OCDocker.OCScore.Utils.SimpleConsensus module
      • OCDocker.OCScore.Utils.StudyParser module
      • OCDocker.OCScore.Utils.Workers module
    • OCDocker.OCScore.XGBoost package
      • OCDocker.OCScore.XGBoost.OCxgboost module
      • OCDocker.OCScore.XGBoost.XGBoostOptimizer module
    • OCDocker.OCScore.Scoring module
  • OCDocker.Processing package
    • OCDocker.Processing.Postprocessing package
      • OCDocker.Processing.Postprocessing.Digest module
    • OCDocker.Processing.Preprocessing package
      • OCDocker.Processing.Preprocessing.Prepare module
      • OCDocker.Processing.Preprocessing.RmsdClustering module
    • OCDocker.Processing.Dock module
    • OCDocker.Processing.GarbageCollection module
  • OCDocker.Processing.Postprocessing package
    • OCDocker.Processing.Postprocessing.Digest module
  • OCDocker.Processing.Preprocessing package
    • OCDocker.Processing.Preprocessing.Prepare module
    • OCDocker.Processing.Preprocessing.RmsdClustering module
  • OCDocker.Toolbox package
    • OCDocker.Toolbox.Basetools module
    • OCDocker.Toolbox.Constants module
    • OCDocker.Toolbox.Conversion module
    • OCDocker.Toolbox.Downloading module
    • OCDocker.Toolbox.FilesFolders module
    • OCDocker.Toolbox.IO module
    • OCDocker.Toolbox.Logging module
    • OCDocker.Toolbox.MoleculeProcessing module
    • OCDocker.Toolbox.Preparation module
    • OCDocker.Toolbox.Printing module
    • OCDocker.Toolbox.Reproducibility module
    • OCDocker.Toolbox.Running module
    • OCDocker.Toolbox.Security module
    • OCDocker.Toolbox.Validation module
  • OCDockerConsole
  • Manual
  • Usage
  • Error Handling
  • OCDocker Collaborators
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OCDocker.Processing.Postprocessing package¶

Submodules¶

  • OCDocker.Processing.Postprocessing.Digest module
    • generate_digest()

Module contents¶

Postprocessing utilities for docking outputs.

Usage:

import OCDocker.Processing.Postprocessing as ocpost

Modules¶

  • Digest: Digest processing helpers.

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OCDocker.Processing.Postprocessing.Digest module
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OCDocker.Processing package
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