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/cli.py
src/config.py
src/exceptions.py
src/plots.py
src/projects.py
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/ligands/smiles_to_dock.csv
src/drug_discovery/__init__.py
src/drug_discovery/abfe.py
src/drug_discovery/align.py
src/drug_discovery/chemistry.py
src/drug_discovery/constants.py
src/drug_discovery/constrained_docking.py
src/drug_discovery/docking.py
src/drug_discovery/docking_common.py
src/drug_discovery/execution.py
src/drug_discovery/execution_helpers.py
src/drug_discovery/execution_mixins.py
src/drug_discovery/molprops.py
src/drug_discovery/notebook_watch_mixin.py
src/drug_discovery/parallel.py
src/drug_discovery/pocket_finder.py
src/drug_discovery/protonation.py
src/drug_discovery/system_prep.py
src/drug_discovery/tool_execution.py
src/drug_discovery/validation.py
src/drug_discovery/external_tools/protein_info.py
src/drug_discovery/external_tools/protein_structure.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/ligand.py
src/drug_discovery/structures/pocket.py
src/drug_discovery/structures/prepared_system.py
src/drug_discovery/structures/protein.py
src/drug_discovery/utils/__init__.py
src/drug_discovery/utils/collections.py
src/drug_discovery/utils/files.py
src/drug_discovery/utils/geometry.py
src/drug_discovery/utils/visualize.py
src/platform/__init__.py
src/platform/billing.py
src/platform/client.py
src/platform/clusters.py
src/platform/constants.py
src/platform/datasets.py
src/platform/entities.py
src/platform/execution_display.py
src/platform/executions.py
src/platform/files.py
src/platform/organizations.py
src/platform/progress_reports.py
src/platform/projects.py
src/platform/results.py
src/platform/tools.py
src/platform/user_logs.py
src/templates/job.html
src/templates/job_jupyter.html
src/utils/__init__.py
src/utils/constants.py
src/utils/display.py
src/utils/env.py
src/utils/filesystem.py
src/utils/hashing.py
src/utils/iso8601.py
src/utils/network.py
src/utils/notebook.py
tests/test_abfe.py
tests/test_billing_tag_end_to_end.py
tests/test_chemistry.py
tests/test_cli.py
tests/test_client.py
tests/test_client_retries.py
tests/test_clusters.py
tests/test_constrained_docking.py
tests/test_datasets.py
tests/test_deeporigin_projects.py
tests/test_docking.py
tests/test_entities.py
tests/test_execution_display.py
tests/test_execution_helpers.py
tests/test_execution_mixins.py
tests/test_executions.py
tests/test_file_api.py
tests/test_files_signed_url_upload.py
tests/test_iso8601.py
tests/test_jobs_abfe.py
tests/test_ligand.py
tests/test_ligand_set.py
tests/test_molprops.py
tests/test_molprops_unit.py
tests/test_notebook.py
tests/test_notebook_watch_blocking.py
tests/test_notebook_watch_mixin.py
tests/test_notebooks.py
tests/test_organizations.py
tests/test_parallel.py
tests/test_platform_client_env.py
tests/test_plots.py
tests/test_pocket.py
tests/test_pocket_finder.py
tests/test_prepared_system.py
tests/test_progress_reports.py
tests/test_projects.py
tests/test_protein.py
tests/test_results.py
tests/test_system_prep.py
tests/test_tools_api.py
tests/test_utils.py