├── .github └── workflows │ ├── docs.yml │ └── lint.yml ├── LICENSE ├── README.md ├── docs ├── Makefile ├── README.md ├── make.bat └── source │ ├── _static │ └── css │ │ └── custom.css │ ├── add_chembl_compound_properties.rst │ ├── add_chembl_target_class_annotations.rst │ ├── add_dti_annotations.rst │ ├── add_filtering_columns.rst │ ├── add_rdkit_compound_descriptors.rst │ ├── arguments.rst │ ├── clean_dataset.rst │ ├── columns_docs.rst │ ├── conf.py │ ├── dataset.rst │ ├── get_activity_ct_pairs.rst │ ├── get_dataset.rst │ ├── get_drug_mechanism_ct_pairs.rst │ ├── get_stats.rst │ ├── index.rst │ ├── introduction.rst │ ├── main.rst │ ├── modules.rst │ ├── output.rst │ ├── sanity_checks.rst │ ├── tables │ ├── AggregatedValues.csv │ ├── CompoundProps1.csv │ ├── CompoundProps2.csv │ ├── CompoundProps3.csv │ ├── CompoundProps4.csv │ ├── DTIAnnotations.csv │ ├── DTIMechanism.csv │ ├── Filtering.csv │ ├── Filtering2.csv │ ├── InitialQuery1.csv │ ├── InitialQuery2.csv │ ├── InitialQuery3.csv │ ├── InitialQuery4.csv │ ├── LEMetrics.csv │ ├── RDKitProps1.csv │ ├── RDKitProps2.csv │ └── userguide.csv │ └── user_guide.rst ├── pyproject.toml └── src ├── add_chembl_compound_properties.py ├── add_chembl_target_class_annotations.py ├── add_dti_annotations.py ├── add_filtering_columns.py ├── add_rdkit_compound_descriptors.py ├── arguments.py ├── clean_dataset.py ├── dataset.py ├── get_activity_ct_pairs.py ├── get_dataset.py ├── get_drug_mechanism_ct_pairs.py ├── get_stats.py ├── main.py ├── output.py └── sanity_checks.py /.github/workflows/docs.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/chembl/compound_target_pairs_dataset/HEAD/.github/workflows/docs.yml -------------------------------------------------------------------------------- /.github/workflows/lint.yml: -------------------------------------------------------------------------------- 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