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/_version.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/Gnina.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/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/DNN/future/DNNOptimizer.py
OCDocker/OCScore/DNN/future/__init__.py
OCDocker/OCScore/DNN/future/datasets.py
OCDocker/OCScore/DNN/future/losses.py
OCDocker/OCScore/DNN/future/metrics.py
OCDocker/OCScore/DNN/future/models.py
OCDocker/OCScore/Dimensionality/AutoencoderOptimizer.py
OCDocker/OCScore/Dimensionality/GeneticAlgorithm.py
OCDocker/OCScore/Dimensionality/PCA.py
OCDocker/OCScore/Dimensionality/__init__.py
OCDocker/OCScore/Dimensionality/future/AETrainer.py
OCDocker/OCScore/Dimensionality/future/Autoencoder.py
OCDocker/OCScore/Dimensionality/future/AutoencoderOptimizer.py
OCDocker/OCScore/Dimensionality/future/__init__.py
OCDocker/OCScore/Dimensionality/future/datasets.py
OCDocker/OCScore/Dimensionality/future/losses.py
OCDocker/OCScore/Dimensionality/future/utils.py
OCDocker/OCScore/Optimization/DNN.py
OCDocker/OCScore/Optimization/Transformer.py
OCDocker/OCScore/Optimization/XGBoost.py
OCDocker/OCScore/Optimization/__init__.py
OCDocker/OCScore/Optimization/future/DNN.py
OCDocker/OCScore/Optimization/future/__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/Reproducibility.py
OCDocker/Toolbox/Running.py
OCDocker/Toolbox/Security.py
OCDocker/Toolbox/Validation.py
OCDocker/Toolbox/__init__.py
oddt/__init__.py
oddt/datasets.py
oddt/fingerprints.py
oddt/interactions.py
oddt/metrics.py
oddt/pandas.py
oddt/shape.py
oddt/spatial.py
oddt/surface.py
oddt/utils.py
oddt/virtualscreening.py
oddt/docking/AutodockVina.py
oddt/docking/__init__.py
oddt/docking/internal.py
oddt/scoring/__init__.py
oddt/scoring/descriptors/__init__.py
oddt/scoring/descriptors/binana.py
oddt/scoring/functions/NNScore.py
oddt/scoring/functions/PLECscore.py
oddt/scoring/functions/RFScore.py
oddt/scoring/functions/__init__.py
oddt/scoring/models/__init__.py
oddt/scoring/models/classifiers.py
oddt/scoring/models/regressors.py
oddt/toolkits/__init__.py
oddt/toolkits/common.py
oddt/toolkits/ob.py
oddt/toolkits/rdk.py
oddt/toolkits/extras/__init__.py
oddt/toolkits/extras/rdkit/__init__.py
oddt/toolkits/extras/rdkit/fixer.py