LICENSE
NOTICE
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/API/Pipeline.py
OCDocker/API/__init__.py
OCDocker/CLI/__init__.py
OCDocker/CLI/common.py
OCDocker/CLI/console.py
OCDocker/CLI/doctor.py
OCDocker/CLI/init_config.py
OCDocker/CLI/manifest.py
OCDocker/CLI/mcp.py
OCDocker/CLI/ocscore.py
OCDocker/CLI/parser.py
OCDocker/CLI/pipeline.py
OCDocker/CLI/script.py
OCDocker/CLI/vs.py
OCDocker/CLI/workbench.py
OCDocker/CLI/workflow.py
OCDocker/Console/__init__.py
OCDocker/Console/__main__.py
OCDocker/Console/app.py
OCDocker/Console/commands.py
OCDocker/Console/render.py
OCDocker/Console/session.py
OCDocker/DB/DB.py
OCDocker/DB/DBMinimal.py
OCDocker/DB/DUDEz.py
OCDocker/DB/LITPCBA.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/PipelineRuns.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/MCP/Server.py
OCDocker/MCP/__init__.py
OCDocker/OCScore/Scoring.py
OCDocker/OCScore/__init__.py
OCDocker/OCScore/Analysis/AblationSignificance.py
OCDocker/OCScore/Analysis/ProductionBaselines.py
OCDocker/OCScore/Analysis/__init__.py
OCDocker/OCScore/Analysis/Metrics/Bootstrap.py
OCDocker/OCScore/Analysis/Metrics/Calibration.py
OCDocker/OCScore/Analysis/Metrics/Ranking.py
OCDocker/OCScore/Analysis/Metrics/__init__.py
OCDocker/OCScore/Analysis/Plotting/ArchitecturePlots.py
OCDocker/OCScore/Analysis/Plotting/Colouring.py
OCDocker/OCScore/Analysis/Plotting/Core.py
OCDocker/OCScore/Analysis/Plotting/CrossValidationPlots.py
OCDocker/OCScore/Analysis/Plotting/MetricsPlots.py
OCDocker/OCScore/Analysis/Plotting/Stats.py
OCDocker/OCScore/Analysis/Plotting/__init__.py
OCDocker/OCScore/Analysis/SHAP/Dominance.py
OCDocker/OCScore/Analysis/SHAP/DominancePlots.py
OCDocker/OCScore/Analysis/SHAP/Explain.py
OCDocker/OCScore/Analysis/SHAP/ExportRunner.py
OCDocker/OCScore/Analysis/SHAP/Paths.py
OCDocker/OCScore/Analysis/SHAP/Plots.py
OCDocker/OCScore/Analysis/SHAP/__init__.py
OCDocker/OCScore/CLI/__init__.py
OCDocker/OCScore/CLI/export_tools.py
OCDocker/OCScore/CLI/reduce.py
OCDocker/OCScore/CLI/train.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/__init__.py
OCDocker/OCScore/Optimization/ModelCrossValidation.py
OCDocker/OCScore/Optimization/ModelExport.py
OCDocker/OCScore/Optimization/OptunaSearchSpace.py
OCDocker/OCScore/Optimization/OptunaStorage.py
OCDocker/OCScore/Optimization/Protocol.py
OCDocker/OCScore/Optimization/StagedOptuna.py
OCDocker/OCScore/Optimization/StagedTrainProtocol.py
OCDocker/OCScore/Optimization/__init__.py
OCDocker/OCScore/Protocols/development.yml
OCDocker/OCScore/Protocols/example.yml
OCDocker/OCScore/Protocols/production.yml
OCDocker/OCScore/Protocols/smoke-test.yml
OCDocker/OCScore/Protocols/Ablations/full_ocscore.yml
OCDocker/OCScore/Protocols/Ablations/ligand_only.yml
OCDocker/OCScore/Protocols/Ablations/ligand_plus_scoring_function.yml
OCDocker/OCScore/Protocols/Ablations/ligand_plus_scoring_function_clean_receptor.yml
OCDocker/OCScore/Protocols/Ablations/ligand_plus_scoring_function_no_plants.yml
OCDocker/OCScore/Protocols/Ablations/ligand_plus_scoring_function_no_pmi.yml
OCDocker/OCScore/Protocols/Ablations/ligand_plus_scoring_function_no_pmi_no_autocorr2d.yml
OCDocker/OCScore/Protocols/Ablations/ligand_plus_scoring_function_no_pmi_no_plants.yml
OCDocker/OCScore/Protocols/Ablations/ligand_plus_scoring_function_no_pmi_no_shape_size_no_autocorr2d_no_vsa.yml
OCDocker/OCScore/Protocols/Ablations/ligand_plus_scoring_function_no_shape_core.yml
OCDocker/OCScore/Protocols/Ablations/ligand_plus_scoring_function_no_shape_size.yml
OCDocker/OCScore/Protocols/Ablations/ligand_plus_scoring_function_no_shape_size_no_autocorr2d.yml
OCDocker/OCScore/Protocols/Ablations/no_ligand_shape_size.yml
OCDocker/OCScore/Protocols/Ablations/no_pmi.yml
OCDocker/OCScore/Protocols/Ablations/no_scoring_function.yml
OCDocker/OCScore/Protocols/Ablations/no_shape_core.yml
OCDocker/OCScore/Protocols/Ablations/no_shape_core_no_receptor_length_pair.yml
OCDocker/OCScore/Protocols/Ablations/no_shape_core_no_receptor_surface_counts.yml
OCDocker/OCScore/Protocols/Ablations/no_shape_core_no_receptor_surface_size.yml
OCDocker/OCScore/Protocols/Ablations/receptor_plus_scoring_function.yml
OCDocker/OCScore/Protocols/Ablations/scoring_function_only.yml
OCDocker/OCScore/Protocols/Ablations/shape_only.yml
OCDocker/OCScore/Utils/ContentHash.py
OCDocker/OCScore/Utils/DUDEzScaling.py
OCDocker/OCScore/Utils/DUDEzSplit.py
OCDocker/OCScore/Utils/Data.py
OCDocker/OCScore/Utils/DescriptorAggregateBaselines.py
OCDocker/OCScore/Utils/ExternalBlindEvaluation.py
OCDocker/OCScore/Utils/FeaturePolicy.py
OCDocker/OCScore/Utils/FeatureReduction.py
OCDocker/OCScore/Utils/FeatureSelectionMetadata.py
OCDocker/OCScore/Utils/FixedOuterSplit.py
OCDocker/OCScore/Utils/IO.py
OCDocker/OCScore/Utils/LeakageAudit.py
OCDocker/OCScore/Utils/PDBbindSplit.py
OCDocker/OCScore/Utils/ProtocolProvenance.py
OCDocker/OCScore/Utils/RawModelingInput.py
OCDocker/OCScore/Utils/TrainOnlyFeatureReduction.py
OCDocker/OCScore/Utils/__init__.py
OCDocker/Processing/Dock.py
OCDocker/Processing/GarbageCollection.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
OCDocker/Workbench/Ablation.py
OCDocker/Workbench/AblationDesign.py
OCDocker/Workbench/AblationProtocolSimilarity.py
OCDocker/Workbench/Adoption.py
OCDocker/Workbench/Artifacts.py
OCDocker/Workbench/Auth.py
OCDocker/Workbench/Bundle.py
OCDocker/Workbench/CampaignProgress.py
OCDocker/Workbench/Comparison.py
OCDocker/Workbench/Decision.py
OCDocker/Workbench/Evidence.py
OCDocker/Workbench/Export.py
OCDocker/Workbench/IO.py
OCDocker/Workbench/Jobs.py
OCDocker/Workbench/Launch.py
OCDocker/Workbench/Leaderboard.py
OCDocker/Workbench/Logs.py
OCDocker/Workbench/MetricsMatrix.py
OCDocker/Workbench/Models.py
OCDocker/Workbench/OCScoreLayout.py
OCDocker/Workbench/OptunaDashboard.py
OCDocker/Workbench/Overview.py
OCDocker/Workbench/Planner.py
OCDocker/Workbench/Plots.py
OCDocker/Workbench/Preflight.py
OCDocker/Workbench/Registry.py
OCDocker/Workbench/Report.py
OCDocker/Workbench/Results.py
OCDocker/Workbench/RunDetail.py
OCDocker/Workbench/Schema.py
OCDocker/Workbench/Server.py
OCDocker/Workbench/Status.py
OCDocker/Workbench/Templates.py
OCDocker/Workbench/VSDesign.py
OCDocker/Workbench/Web.py
OCDocker/Workbench/__init__.py
OCDocker/Workbench/Snakefiles/vs_campaign.smk
OCDocker/Workbench/static/app.css
OCDocker/Workbench/static/app.js
OCDocker/Workbench/static/index.html
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