OCDocker.OCScore package

Subpackages

• OCDocker.OCScore.Analysis package
  • Submodules
    • OCDocker.OCScore.Analysis.Correlation package
      • correlation_analysis()
    • OCDocker.OCScore.Analysis.FeatureImportance module
      • build_stratified_background()
      • compute_shap_values()
      • make_explainer()
      • shap_importance_table()
    • OCDocker.OCScore.Analysis.Metrics package
      • Submodules
      • Module contents
    • OCDocker.OCScore.Analysis.NNUtils package
      • run_ae_feature_importance()
    • OCDocker.OCScore.Analysis.PerformanceEvaluation package
    • OCDocker.OCScore.Analysis.Plotting package
      • Modules
      • plot_combined_metric_scatter()
      • plot_boxplots()
      • plot_barplots()
      • plot_scatterplot()
      • plot_bar_with_significance()
      • plot_heatmap()
      • plot_normality_and_variance_diagnostics()
      • plot_pca_importance_barplot()
      • plot_pca_importance_histogram()
      • save_pca_importance_groups()
      • save_pca_importance_bins()
      • set_color_mapping()
      • Submodules
    • OCDocker.OCScore.Analysis.RankingMetrics
    • OCDocker.OCScore.Analysis.SHAP package
      • Submodules
      • Module contents
    • OCDocker.OCScore.Analysis.Impact package
      • build_impact_overview()
      • get_neutral_features()
      • plot_impact_arrows_inline_labels()
    • OCDocker.OCScore.Analysis.StatTests package
    • OCDocker.OCScore.Analysis.StudyProcessing package
      • get_study_data()
  • Module contents
    • Modules
• OCDocker.OCScore.DNN package
  • Submodules
    • OCDocker.OCScore.DNN.DNNOptimizer module
      • NeuralNet
      • DynamicNN
      • MultiBranchDynamicNN
      • CustomDataset
      • MultiBranchCustomDataset
      • DNNOptimizer
    • OCDocker.OCScore.DNN.future package
      • Submodules
      • Module contents
  • Module contents
    • Modules
• OCDocker.OCScore.Dimensionality package
  • Submodules
    • OCDocker.OCScore.Dimensionality.AutoencoderOptimizer module
      • AutoencoderDataset
      • Autoencoder
      • AutoencoderOptimizer
    • OCDocker.OCScore.Dimensionality.GeneticAlgorithm module
      • GeneticAlgorithm
    • OCDocker.OCScore.Dimensionality.PCA module
      • run_pca()
    • OCDocker.OCScore.Dimensionality.future package
      • Submodules
      • Module contents
  • Module contents
    • Modules
• OCDocker.OCScore.Optimization package
  • Submodules
    • OCDocker.OCScore.Optimization.DNN module
      • optimize_NN()
      • perform_ablation_study_NN()
      • perform_seed_ablation_study_NN()
      • optimize()
    • OCDocker.OCScore.Optimization.Transformer module
      • optimize_Transformer()
      • optimize()
    • OCDocker.OCScore.Optimization.XGBoost module
      • optimize_XGB()
      • optimize()
    • OCDocker.OCScore.Optimization.future package
      • Submodules
      • Module contents
  • Module contents
    • Modules
• OCDocker.OCScore.Transformer package
  • Submodules
    • OCDocker.OCScore.Transformer.TransOptimizer module
      • CustomDataset
      • TransformerModel
      • Transformer
      • TransOptimizer
  • Module contents
    • Modules
• OCDocker.OCScore.Utils package
  • Submodules
    • OCDocker.OCScore.Utils.Data module
      • apply_pca()
      • calculate_metrics()
      • chunkenize_dataset()
      • compute_zscore()
      • detect_extreme_outliers_iqr_columns_positive()
      • generate_mask()
      • get_column_order()
      • invert_values_conditionally()
      • load_data()
      • norm_data()
      • preprocess_df()
      • remove_extreme_outliers_iqr_columns_positive()
      • remove_other_columns()
      • reorder_columns_to_match_data_order()
      • split_dataset()
    • OCDocker.OCScore.Utils.Evaluation module
      • compute_auc()
      • compute_metrics()
      • compute_rmse()
    • OCDocker.OCScore.Utils.IO module
      • get_models_dir()
      • load_data()
      • load_mask()
      • load_object()
      • save_mask()
      • save_object()
    • OCDocker.OCScore.Utils.Plotting module
      • plot_correlation_similarity()
      • plot_roc_curves()
    • OCDocker.OCScore.Utils.SimpleConsensus module
      • perform_simple_consensus()
      • simple_consensus()
    • OCDocker.OCScore.Utils.StudyParser module
      • analyze_studies()
      • analyze_studies_old()
      • parse_study_type()
    • OCDocker.OCScore.Utils.Workers module
      • AEworker()
      • GAWorker()
      • NNAblationworker()
      • NNSeedAblationworker()
      • NNworker()
      • Transworker()
      • XGBworker()
  • Module contents
    • Modules
• OCDocker.OCScore.XGBoost package
  • Submodules
    • OCDocker.OCScore.XGBoost.OCxgboost module
      • run_xgboost()
    • OCDocker.OCScore.XGBoost.XGBoostOptimizer module
      • XGBoostOptimizer
  • Module contents
    • Modules

Submodules

• OCDocker.OCScore.Scoring module
  • get_score()

Module contents

OCScore package for scoring and ranking docking poses.

Usage:

import OCDocker.OCScore as ocscore

Packages

• Analysis: Analysis workflows and plotting.

• DNN: Deep neural network utilities.

• Dimensionality: Dimensionality reduction utilities.

• Optimization: Model training and optimization pipelines.

• Transformer: Transformer training utilities.

• Utils: Shared OCScore utilities.

• XGBoost: XGBoost utilities.

Modules

• Scoring: Model loading and scoring pipelines.