LICENSE
README.md
README.rst
pyproject.toml
OCDocker/Config.py
OCDocker/Error.py
OCDocker/Initialise.py
OCDocker/Ligand.py
OCDocker/Receptor.py
OCDocker/__init__.py
OCDocker.egg-info/PKG-INFO
OCDocker.egg-info/SOURCES.txt
OCDocker.egg-info/dependency_links.txt
OCDocker.egg-info/entry_points.txt
OCDocker.egg-info/requires.txt
OCDocker.egg-info/top_level.txt
OCDocker/CLI/__init__.py
OCDocker/DB/DB.py
OCDocker/DB/DBMinimal.py
OCDocker/DB/DUDEz.py
OCDocker/DB/PDBbind.py
OCDocker/DB/__init__.py
OCDocker/DB/baseDB.py
OCDocker/DB/Models/Base.py
OCDocker/DB/Models/Complexes.py
OCDocker/DB/Models/Ligands.py
OCDocker/DB/Models/Receptors.py
OCDocker/DB/Models/__init__.py
OCDocker/Docking/BaseVinaLike.py
OCDocker/Docking/PLANTS.py
OCDocker/Docking/Smina.py
OCDocker/Docking/Vina.py
OCDocker/Docking/__init__.py
OCDocker/Docking/Future/Dock3.py
OCDocker/Docking/Future/Dock6.py
OCDocker/Docking/Future/GEMDOCK.py
OCDocker/Docking/Future/Gnina.py
OCDocker/Docking/Future/Ledock.py
OCDocker/Docking/Future/RDock.py
OCDocker/Docking/Future/__init__.py
OCDocker/OCScore/Scoring.py
OCDocker/OCScore/__init__.py
OCDocker/OCScore/Analysis/Correlation.py
OCDocker/OCScore/Analysis/FeatureImportance.py
OCDocker/OCScore/Analysis/Impact.py
OCDocker/OCScore/Analysis/NNUtils.py
OCDocker/OCScore/Analysis/PerformanceEvaluation.py
OCDocker/OCScore/Analysis/RankingMetrics.py
OCDocker/OCScore/Analysis/StatTests.py
OCDocker/OCScore/Analysis/StudyProcessing.py
OCDocker/OCScore/Analysis/__init__.py
OCDocker/OCScore/Analysis/Metrics/Bootstrap.py
OCDocker/OCScore/Analysis/Metrics/Ranking.py
OCDocker/OCScore/Analysis/Metrics/__init__.py
OCDocker/OCScore/Analysis/Plotting/Colouring.py
OCDocker/OCScore/Analysis/Plotting/Core.py
OCDocker/OCScore/Analysis/Plotting/ImpactPlots.py
OCDocker/OCScore/Analysis/Plotting/MetricsPlots.py
OCDocker/OCScore/Analysis/Plotting/Stats.py
OCDocker/OCScore/Analysis/Plotting/__init__.py
OCDocker/OCScore/Analysis/SHAP/Cli.py
OCDocker/OCScore/Analysis/SHAP/Data.py
OCDocker/OCScore/Analysis/SHAP/Explain.py
OCDocker/OCScore/Analysis/SHAP/Model.py
OCDocker/OCScore/Analysis/SHAP/Plots.py
OCDocker/OCScore/Analysis/SHAP/Runner.py
OCDocker/OCScore/Analysis/SHAP/Studies.py
OCDocker/OCScore/Analysis/SHAP/__init__.py
OCDocker/OCScore/DNN/DNNOptimizer.py
OCDocker/OCScore/DNN/__init__.py
OCDocker/OCScore/Dimensionality/AutoencoderOptimizer.py
OCDocker/OCScore/Dimensionality/GeneticAlgorithm.py
OCDocker/OCScore/Dimensionality/PCA.py
OCDocker/OCScore/Dimensionality/__init__.py
OCDocker/OCScore/Optimization/DNN.py
OCDocker/OCScore/Optimization/Transformer.py
OCDocker/OCScore/Optimization/XGBoost.py
OCDocker/OCScore/Optimization/__init__.py
OCDocker/OCScore/Transformer/TransOptimizer.py
OCDocker/OCScore/Transformer/__init__.py
OCDocker/OCScore/Utils/Data.py
OCDocker/OCScore/Utils/Evaluation.py
OCDocker/OCScore/Utils/IO.py
OCDocker/OCScore/Utils/Plotting.py
OCDocker/OCScore/Utils/SimpleConsensus.py
OCDocker/OCScore/Utils/StudyParser.py
OCDocker/OCScore/Utils/Workers.py
OCDocker/OCScore/Utils/__init__.py
OCDocker/OCScore/XGBoost/OCxgboost.py
OCDocker/OCScore/XGBoost/XGBoostOptimizer.py
OCDocker/OCScore/XGBoost/__init__.py
OCDocker/Processing/Dock.py
OCDocker/Processing/__init__.py
OCDocker/Processing/Postprocessing/Digest.py
OCDocker/Processing/Postprocessing/__init__.py
OCDocker/Processing/Preprocessing/Prepare.py
OCDocker/Processing/Preprocessing/RmsdClustering.py
OCDocker/Processing/Preprocessing/__init__.py
OCDocker/Rescoring/ODDT.py
OCDocker/Rescoring/__init__.py
OCDocker/Toolbox/Basetools.py
OCDocker/Toolbox/Constants.py
OCDocker/Toolbox/Conversion.py
OCDocker/Toolbox/Downloading.py
OCDocker/Toolbox/FilesFolders.py
OCDocker/Toolbox/IO.py
OCDocker/Toolbox/Logging.py
OCDocker/Toolbox/MoleculeProcessing.py
OCDocker/Toolbox/Preparation.py
OCDocker/Toolbox/Printing.py
OCDocker/Toolbox/Running.py
OCDocker/Toolbox/Validation.py
OCDocker/Toolbox/__init__.py
tests/test_DUDEz.py
tests/test_Downloading.py
tests/test_Initialise.py
tests/test_Ligand.py
tests/test_PDBbind.py
tests/test_PLANTS.py
tests/test_PLANTS_utils.py
tests/test_Receptor.py
tests/test_Smina.py
tests/test_Smina_logs.py
tests/test_Smina_utils.py
tests/test_Vina.py
tests/test_Vina_logs.py
tests/test_baseDB.py
tests/test_cli_helpers.py
tests/test_cli_init_version.py
tests/test_cli_parse_vs.py
tests/test_cli_utils_extra.py
tests/test_constants.py
tests/test_conversion.py
tests/test_db_connection_leaks.py
tests/test_db_export_more.py
tests/test_db_export_sqlite.py
tests/test_db_extended.py
tests/test_db_integration.py
tests/test_db_models_base.py
tests/test_dbminimal.py
tests/test_error.py
tests/test_exception_handling.py
tests/test_filesfolders.py
tests/test_filesfolders_extra.py
tests/test_get_docked_poses.py
tests/test_integration_docking_workflow.py
tests/test_io.py
tests/test_io_extra.py
tests/test_logging_extra.py
tests/test_plants_prepare.py
tests/test_pose_index.py
tests/test_preparation_strategy.py
tests/test_printing.py
tests/test_printing_extra.py
tests/test_read_logs.py
tests/test_rmsd.py
tests/test_running.py
tests/test_running_extra2.py
tests/test_security_path_traversal.py
tests/test_smina_prepare.py
tests/test_split_and_convert.py
tests/test_validation.py
tests/test_validation_extra.py
tests/test_vina_prepare.py
tests/test_vina_smina_confs.py
tests/test_vinalike_parsing_extra.py