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/requires.txt
deeporigin.egg-info/top_level.txt
src/VERSION
src/__init__.py
src/auth.py
src/config.py
src/exceptions.py
src/plots.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/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/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/functions/docking.py
src/functions/loop_modelling.py
src/functions/molprops.py
src/functions/parallel.py
src/functions/pocket_finder.py
src/functions/protonation.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/client.py
src/platform/clusters.py
src/platform/constants.py
src/platform/executions.py
src/platform/files.py
src/platform/functions.py
src/platform/job.py
src/platform/job_viz_functions.py
src/platform/organizations.py
src/platform/tools.py
src/templates/job.html
src/templates/job_jupyter.html
src/utils/__init__.py
src/utils/constants.py
src/utils/core.py
src/utils/network.py
src/utils/notebook.py
tests/test_abfe.py
tests/test_chemistry.py
tests/test_clusters.py
tests/test_complex.py
tests/test_file_api.py
tests/test_functions.py
tests/test_job_list.py
tests/test_ligand.py
tests/test_ligand_set.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_protein.py
tests/test_tools_api.py
tests/test_utils.py