OCDocker.OCScore.Utils package¶
Submodules¶
- OCDocker.OCScore.Utils.ContentHash module
- OCDocker.OCScore.Utils.Data module
- OCDocker.OCScore.Utils.DescriptorAggregateBaselines module
evaluate_descriptor_aggregate_baselines_on_fold()evaluate_descriptor_aggregates_by_group()evaluate_sf_consensus_baselines_on_fold()evaluate_sf_consensus_by_group()format_descriptor_aggregate_scorer()format_sf_consensus_scorer()row_aggregate_feature_scores()row_aggregate_sf_scores()scorer_type_for_baseline_name()
- OCDocker.OCScore.Utils.DUDEzScaling module
- OCDocker.OCScore.Utils.DUDEzSplit module
DUDEzSplitConfigDUDEzSplitConfig.strategyDUDEzSplitConfig.receptor_columnDUDEzSplitConfig.kind_columnDUDEzSplitConfig.positive_kindDUDEzSplitConfig.negative_kindDUDEzSplitConfig.train_sizeDUDEzSplitConfig.validation_sizeDUDEzSplitConfig.test_sizeDUDEzSplitConfig.random_seedDUDEzSplitConfig.relaxed_splitDUDEzSplitConfig.min_kind_per_splitDUDEzSplitConfig.train_receptorsDUDEzSplitConfig.validation_receptorsDUDEzSplitConfig.test_receptorsDUDEzSplitConfig.n_train_receptorsDUDEzSplitConfig.n_validation_receptorsDUDEzSplitConfig.n_test_receptorsDUDEzSplitConfig.balance_byDUDEzSplitConfig.shuffle_within_splits
DUDEzSplitResultdudez_receptor_heldout_complete_config()split_dudez_by_receptor_and_kind()
- OCDocker.OCScore.Utils.ExternalBlindEvaluation module
ExternalBlindConfigExternalBlindConfig.export_dirExternalBlindConfig.blind_csvExternalBlindConfig.output_dirExternalBlindConfig.label_columnExternalBlindConfig.group_columnExternalBlindConfig.kind_columnExternalBlindConfig.deviceExternalBlindConfig.pdbbind_export_dirExternalBlindConfig.forbidden_dataset_hashesExternalBlindConfig.command
run_external_blind_evaluation()
- OCDocker.OCScore.Utils.FeaturePolicy module
CandidateFeatureDiscoveryFeaturePolicyFeaturePolicy.nameFeaturePolicy.descriptionFeaturePolicy.include_featuresFeaturePolicy.include_patternsFeaturePolicy.exclude_featuresFeaturePolicy.exclude_patternsFeaturePolicy.allow_missing_exclude_featuresFeaturePolicy.allow_empty_policyFeaturePolicy.source_pathFeaturePolicy.source_kindFeaturePolicy.source_hashFeaturePolicy.request_payload()
FeaturePolicyApplicationFeaturePolicyApplication.policyFeaturePolicyApplication.lookup_dirsFeaturePolicyApplication.candidate_features_before_policyFeaturePolicyApplication.included_features_foundFeaturePolicyApplication.excluded_features_foundFeaturePolicyApplication.missing_include_featuresFeaturePolicyApplication.missing_exclude_featuresFeaturePolicyApplication.patterns_with_no_matchesFeaturePolicyApplication.final_candidate_features_before_reductionFeaturePolicyApplication.to_metadata()
FeaturePolicyDiscoveryapply_feature_policy()discover_candidate_model_features()discover_feature_policies()feature_policy_from_mapping()feature_policy_to_yaml_text()load_feature_policy()resolve_requested_feature_policies()write_feature_policy_metadata()
- OCDocker.OCScore.Utils.FeatureReduction module
- API Surface
- Rewiring Notes
- Versioning Notes
- API Reference
- Configuration and result classes
- Public functions
validate_descriptor_frame()split_descriptor_blocks()summarize_blocks()drop_rows_with_missing_values()find_constant_features()find_near_constant_features()find_duplicate_features()apply_feature_drops()compute_intra_block_correlations()filter_correlated_features()compute_cross_block_correlations()compute_cross_block_predictability()filter_cross_block_redundant_features()compose_selected_features()build_reduced_dataframe()build_feature_reduction_protocol()write_feature_reduction_outputs()run_feature_reduction_protocol()
- OCDocker.OCScore.Utils.FeatureSelectionMetadata module
FeatureSelectionScopeFeatureSelectionScope.scopeFeatureSelectionScope.fit_datasetFeatureSelectionScope.fit_splitFeatureSelectionScope.selected_features_sourceFeatureSelectionScope.uses_supervised_targetFeatureSelectionScope.reduction_archiveFeatureSelectionScope.n_selected_featuresFeatureSelectionScope.fit_row_indicesFeatureSelectionScope.fit_row_countFeatureSelectionScope.fit_row_indices_hashFeatureSelectionScope.fit_row_content_hashFeatureSelectionScope.fit_row_indices_artifactFeatureSelectionScope.feature_selection_modeFeatureSelectionScope.selected_featuresFeatureSelectionScope.selected_features_hashFeatureSelectionScope.removed_featuresFeatureSelectionScope.removed_features_hashFeatureSelectionScope.transform_artifactsFeatureSelectionScope.transform_artifact_hashesFeatureSelectionScope.notesFeatureSelectionScope.to_dict()FeatureSelectionScope.from_dict()FeatureSelectionScope.precomputed_global()FeatureSelectionScope.train_only()
attach_feature_hashes()load_feature_selection_json()validate_train_only_feature_selection()verify_selected_features_against_scope()write_feature_selection_fit_rows_json()write_feature_selection_json()
- OCDocker.OCScore.Utils.FixedOuterSplit module
FixedOuterSplitAssignmentFixedOuterSplitAssignment.outer_split_idFixedOuterSplitAssignment.outer_split_seedFixedOuterSplitAssignment.pdbbind_train_indicesFixedOuterSplitAssignment.pdbbind_validation_indicesFixedOuterSplitAssignment.pdbbind_test_indicesFixedOuterSplitAssignment.dudez_train_indicesFixedOuterSplitAssignment.dudez_validation_indicesFixedOuterSplitAssignment.dudez_test_indicesFixedOuterSplitAssignment.pdbbind_train_indices_hashFixedOuterSplitAssignment.pdbbind_validation_indices_hashFixedOuterSplitAssignment.pdbbind_test_indices_hashFixedOuterSplitAssignment.dudez_train_indices_hashFixedOuterSplitAssignment.dudez_validation_indices_hashFixedOuterSplitAssignment.dudez_test_indices_hashFixedOuterSplitAssignment.outer_split_assignment_hashFixedOuterSplitAssignment.feature_selection_scopeFixedOuterSplitAssignment.feature_selection_fit_splitFixedOuterSplitAssignment.feature_selection_fit_row_countFixedOuterSplitAssignment.feature_selection_split_hashFixedOuterSplitAssignment.selected_features_hashFixedOuterSplitAssignment.removed_features_hashFixedOuterSplitAssignment.feature_reduction_artifact_pathFixedOuterSplitAssignment.replica_uses_fixed_outer_splitFixedOuterSplitAssignment.notesFixedOuterSplitAssignment.to_dict()FixedOuterSplitAssignment.from_dict()
build_fixed_outer_split_assignment()build_replica_split_alignment_metadata()validate_protocol_integrity()load_fixed_outer_split()validate_replica_split_alignment()write_fixed_outer_split_json()
- OCDocker.OCScore.Utils.IO module
LOGGERget_models_dir()load_data()load_mask()load_object()save_mask()save_object()read_csv_column_names()pdbbind_columns_from_header()dudez_columns_from_header()read_pipeline_csv_columns()load_pipeline_results_from_archive()load_pipeline_results()drop_empty_input_rows()prepare_pdbbind_dataframe()prepare_dudez_dataframe()
- OCDocker.OCScore.Utils.LeakageAudit module
- OCDocker.OCScore.Utils.PDBbindSplit module
- OCDocker.OCScore.Utils.ProtocolProvenance module
- OCDocker.OCScore.Utils.RawModelingInput module
- OCDocker.OCScore.Utils.TrainOnlyFeatureReduction module
SelectedFeatureRowCleanupResultTrainOnlyReductionArtifactTrainOnlyReductionArtifact.selected_featuresTrainOnlyReductionArtifact.removed_featuresTrainOnlyReductionArtifact.metadata_columnsTrainOnlyReductionArtifact.target_columnsTrainOnlyReductionArtifact.feature_selectionTrainOnlyReductionArtifact.protocolTrainOnlyReductionArtifact.transform_artifactsTrainOnlyReductionArtifact.transform_artifact_hashesTrainOnlyReductionArtifact.to_dict()
apply_frozen_feature_selection()drop_nonfinite_selected_feature_rows()feature_reduction_config_for_feature_blocks()fit_train_only_feature_reduction()load_train_only_reduction_artifact()split_wide_dataset_by_column()write_train_only_reduction_artifact()
Module contents¶
Utilities for the OCScore package.
Usage:
import OCDocker.OCScore.Utils as ocscoreutils
Modules (current / staged pipeline)¶
Data: Inference-oriented data helpers (normalization, PCA apply, column order).
DUDEzSplit: Receptor- and kind-aware DUDEz train/validation/test splitting.
FeatureReduction: Granular descriptor feature-reduction utilities.
IO: Load/save helpers for OCScore artifacts.
PDBbindSplit: PDBbind regression split helpers.
DescriptorAggregateBaselines: Descriptor and SF baseline evaluation.
Staged-pipeline utilities (data loading, feature reduction, I/O).