src

• add_chembl_compound_properties module
  • add_all_chembl_compound_properties()
  • calculate_ligand_efficiency_metrics()
  • get_atc_classification()
  • get_chembl_properties_and_structures()
  • get_first_publication_cpd_date()
• add_chembl_target_class_annotations module
  • add_chembl_target_class_annotations()
  • get_aggregated_target_classes()
  • get_target_class_table()
  • output_ambiguous_target_classes()
• add_dti_annotations module
  • add_dti_annotations()
• add_filtering_columns module
  • add_filtering_columns()
  • add_subset_filtering_columns()
  • get_data_subsets()
• add_rdkit_compound_descriptors module
  • add_aromaticity_descriptors()
  • add_built_in_descriptors()
  • add_rdkit_compound_descriptors()
  • calculate_aromatic_atoms()
• arguments module
  • CalculationArgs
    • CalculationArgs.calculate_rdkit
    • CalculationArgs.chembl_version
    • CalculationArgs.limit_to_literature
    • CalculationArgs.limited_flag
    • CalculationArgs.min_nof_cpds_b
    • CalculationArgs.min_nof_cpds_bf
  • OutputArgs
    • OutputArgs.delimiter
    • OutputArgs.output_path
    • OutputArgs.write_b
    • OutputArgs.write_bf
    • OutputArgs.write_full_dataset
    • OutputArgs.write_to_csv
    • OutputArgs.write_to_excel
  • get_args()
  • parse_args()
• clean_dataset module
  • clean_dataset()
  • clean_none_values()
  • remove_compounds_without_smiles_and_mixtures()
  • reorder_columns()
  • round_floats()
  • set_types_to_int()
• dataset module
  • Dataset
    • Dataset.df_result
    • Dataset.df_sizes_all
    • Dataset.df_sizes_pchembl
    • Dataset.drug_mechanism_pairs_set
    • Dataset.drug_mechanism_targets_set
• get_activity_ct_pairs module
  • get_aggregated_activity_ct_pairs()
  • get_aggregated_compound_target_pairs_with_pchembl()
  • get_average_info()
  • get_compound_target_pairs_with_pchembl()
• get_dataset module
  • get_ct_pair_dataset()
• get_drug_mechanism_ct_pairs module
  • add_annotations_to_drug_mechanisms_cti()
  • add_dm_filtering_columns()
  • add_drug_mechanism_ct_pairs()
  • get_drug_mechanism_ct_pairs()
  • get_drug_mechanisms_interactions()
  • get_relevant_tid_mappings()
• get_stats module
  • add_dataset_sizes()
  • add_debugging_info()
  • get_dataset_sizes()
  • get_stats_columns()
  • get_stats_for_column()
• main module
  • main()
• output module
  • output_stats()
  • write_and_check_output()
  • write_debug_sizes()
  • write_full_dataset_to_file()
  • write_output()
• sanity_checks module
  • check_atc()
  • check_compound_props()
  • check_for_mixed_types()
  • check_ligand_efficiency_metrics()
  • check_null_values()
  • check_pairs_without_pchembl_are_in_drug_mechanisms()
  • check_rdkit_props()
  • check_target_classes()
  • sanity_checks()
  • test_equality()