.gitignore
.readthedocs.yaml
LICENSE.txt
README.md
env.yml
mkdocs.yml
pyproject.toml
setup.py
containers/carsidock/Dockerfile
containers/carsidock/carsidock_server.def
containers/carsidock/carsidock_server.py
containers/surfdock/Dockerfile
containers/surfdock/check_esm_embedding.py
containers/surfdock/dock_server.sh
containers/surfdock/dock_server_cpu.sh
containers/surfdock/environment.yaml
containers/surfdock/global_vars.py
containers/surfdock/init_server.sh
containers/surfdock/msms_i86_64Linux2_2.6.1.tar.gz
containers/surfdock/score_dataset_patched.py
containers/surfdock/surfdock_server.def
containers/surfdock/surfdock_server.py
containers/unipka/Dockerfile
containers/unipka/simple_smarts_pattern.tsv
containers/unipka/smarts_pattern.tsv
containers/unipka/unipka.def
containers/unipka/unipka.py
containers/vinagpu/Dockerfile
containers/vinagpu/vinagpu_server.def
containers/vinagpu/vinagpu_server.py
docs/advanced.md
docs/changelog.md
docs/citation.md
docs/custom_docking.md
docs/custom_protonation.md
docs/data_retrieval.md
docs/database_schema.md
docs/generic_dock.md
docs/index.md
docs/installation.md
docs/licenses.md
docs/plif.md
docs/posebusters.md
docs/python_api.md
docs/requirements.txt
docs/server_protocol.md
docs/usage.md
docs/assets/light.svg
docs/assets/light_icon.svg
docs/styles/extra.css
easydock/__init__.py
easydock/_version.py
easydock/args_validation.py
easydock/auxiliary.py
easydock/containers.py
easydock/database.py
easydock/easydock_bust.py
easydock/easydock_plif.py
easydock/get_sdf_from_dock_db.py
easydock/make_clean_copy.py
easydock/protonation.py
easydock/read_input.py
easydock/reporting.py
easydock/run_dock.py
easydock/run_dock_obsolete.py
easydock/session.py
easydock.egg-info/PKG-INFO
easydock.egg-info/SOURCES.txt
easydock.egg-info/dependency_links.txt
easydock.egg-info/entry_points.txt
easydock.egg-info/requires.txt
easydock.egg-info/top_level.txt
easydock/dock/__init__.py
easydock/dock/generic_dock.py
easydock/dock/gnina_dock.py
easydock/dock/persistent_client.py
easydock/dock/preparation_for_docking.py
easydock/dock/qvina_dock.py
easydock/dock/server_dock.py
easydock/dock/vina_dock.py
easydock/dock/vina_dock_cli.py
easydock/dock/vinagpu_dock.py
examples/25.smi
examples/README.md
examples/config_carsidock.yml
examples/config_gnina.yml
examples/config_qvina.yml
examples/config_surfdock.yml
examples/config_vina.yml
examples/config_vinagpu.yml
examples/containers/.gitkeep
examples/protein/5ufx_ligand.sdf
examples/protein/5ufx_protein.pdb
examples/protein/5ufx_protein.pdbqt
examples/protein/grid.txt
test/test_stereo.py
tests/test_pdbqt.py