LICENSE.txt
MANIFEST.in
README.md
pyproject.toml
deeporigin.egg-info/PKG-INFO
deeporigin.egg-info/SOURCES.txt
deeporigin.egg-info/dependency_links.txt
deeporigin.egg-info/entry_points.txt
deeporigin.egg-info/requires.txt
deeporigin.egg-info/top_level.txt
src/VERSION
src/__init__.py
src/auth.py
src/exceptions.py
src/feature_flags.py
src/warnings.py
src/cli/__init__.py
src/cli/config.py
src/config/__init__.py
src/config/default.yml
src/data/brd/brd-2.sdf
src/data/brd/brd-3.sdf
src/data/brd/brd-4.sdf
src/data/brd/brd-5.sdf
src/data/brd/brd-6.sdf
src/data/brd/brd-7.sdf
src/data/brd/brd-8.sdf
src/data/brd/brd-9.sdf
src/data/brd/brd.pdb
src/data/ligands/42-ligands.sdf
src/data/ligands/ligands-brd-all.sdf
src/data/ligands/ligands.csv
src/data_hub/__init__.py
src/data_hub/_api.py
src/data_hub/api.py
src/data_hub/dataframe.py
src/data_hub/filters.py
src/drug_discovery/__init__.py
src/drug_discovery/abfe.py
src/drug_discovery/align.py
src/drug_discovery/chemistry.py
src/drug_discovery/complex.py
src/drug_discovery/constants.py
src/drug_discovery/docking.py
src/drug_discovery/rbfe.py
src/drug_discovery/utils.py
src/drug_discovery/workflow_step.py
src/drug_discovery/external_tools/utils.py
src/drug_discovery/external_tools/assets/molecule_smiles.gql
src/drug_discovery/external_tools/assets/protein_base_info.gql
src/drug_discovery/external_tools/assets/protein_info.gql
src/drug_discovery/structures/__init__.py
src/drug_discovery/structures/entity.py
src/drug_discovery/structures/internal_structures.py
src/drug_discovery/structures/ligand.py
src/drug_discovery/structures/pocket.py
src/drug_discovery/structures/protein.py
src/drug_discovery/utilities/__init__.py
src/drug_discovery/utilities/utils.py
src/drug_discovery/utilities/visualize.py
src/files/__init__.py
src/files/files_client.py
src/files/file_service/__init__.py
src/files/file_service/gen_file_openapi.yaml
src/files/file_service/generated_api.py
src/files/file_service/schema_api_generator.py
src/files/file_service/schema_api_httpx_client.py
src/functions/docking.py
src/functions/loop_modelling.py
src/functions/molprops.py
src/functions/pocket_finder.py
src/functions/rbfe_tools.py
src/functions/sysprep.py
src/json/abfe_end_to_end.json
src/json/binding_fep.json
src/json/binding_fep_simple.json
src/json/complex_prep.json
src/json/emeq.json
src/json/ligand_prep.json
src/json/rbfe_end_to_end.json
src/json/simple_md.json
src/json/solvation_fep.json
src/platform/__init__.py
src/platform/entities_api.py
src/platform/file_api.py
src/platform/tools_api.py
src/platform/utils.py
src/templates/job.html
src/templates/job_jupyter.html
src/tools/__init__.py
src/tools/job.py
src/tools/job_viz_functions.py
src/utils/__init__.py
src/utils/config.py
src/utils/constants.py
src/utils/core.py
src/utils/network.py
src/utils/notebook.py
tests/test_chemistry.py
tests/test_complex.py
tests/test_dd_utils.py
tests/test_files_client.py
tests/test_functions.py
tests/test_get_routes.py
tests/test_ligand.py
tests/test_ligand_set.py
tests/test_protein.py
tests/test_rbfe.py