.gitignore
.gitlab-ci.yml
.pre-commit-config.yaml
LICENSE
MANIFEST.in
README.md
pyproject.toml
pytest.ini
setup_nvidia_docker.sh
assets/logo.png
dock.egg-info/PKG-INFO
dock.egg-info/SOURCES.txt
dock.egg-info/dependency_links.txt
dock.egg-info/entry_points.txt
dock.egg-info/requires.txt
dock.egg-info/top_level.txt
spock/__init__.py
spock/_version.py
spock/config.py
spock/docking/__init__.py
spock/docking/base.py
spock/docking/vina/__init__.py
spock/docking/vina/base.py
spock/docking/vina/cpu.py
spock/docking/vina/cpu_local.py
spock/docking/vina/gpu.py
spock/docking/vina/tests.py
spock/docking/vina/utils.py
spock/docking/vina/test_files/5T1A_clean_mutations_reversed_withHs.pdb
spock/docking/vina/test_files/5T1A_clean_mutations_reversed_withHs.pdbqt
spock/gnn/__init__.py
spock/gnn/conf.yaml
spock/gnn/config.py
spock/gnn/models.py
spock/gnn/data/__init__.py
spock/gnn/data/dataset.py
spock/gnn/data/storage.py
spock/gnn/data/utils.py
spock/gnn/gui/__init__.py
spock/graphs/__init__.py
spock/graphs/featurizers.py
spock/graphs/graphs.py
spock/gui/__init__.py
spock/gui/addon.py
spock/gui/config.py
spock/gui/launcher.py
spock/gui/data/__init__.py
spock/gui/data/molecules.py
spock/gui/data/proteins.py
spock/gui/data/storage.py
spock/gui/data/tables.py
spock/gui/data/assets/pinned_13248986832.pdbqt
spock/gui/data/assets/pinned_13249040720.pdbqt
spock/gui/data/assets/pinned_13249087440.pdbqt
spock/gui/data/assets/pinned_13249388880.pdbqt
spock/gui/data/assets/pinned_13249389456.pdbqt
spock/gui/data/assets/pinned_13420331856.pdbqt
spock/gui/data/assets/pinned_13420442384.pdbqt
spock/gui/data/assets/temp.pdbqt
spock/gui/data/assets/temp.png
spock/gui/data/assets/temp_pose.pdbqt
spock/gui/gui/__init__.py
spock/gui/gui/elements.py
spock/gui/gui/main.py
spock/gui/gui/multithreading.py
spock/gui/gui/plotting.py
spock/gui/gui/styles.py
spock/gui/gui/utils.py
spock/gui/gui/widgets.py
spock/gui/utils/__init__.py
spock/gui/utils/docking.py
spock/gui/utils/pdbqt_utils.py
spock/gui/utils/plip_contacts.py
spock/gui/utils/pymol.py
spock/gui/utils/show_contacts.py
spock/ml/__init__.py
spock/ml/descriptors.py
spock/ml/tests.py
spock/parallel/__init__.py
spock/parallel/dataframes.py
spock/parallel/dock.py
spock/parallel/iterators.py
spock/parallel/prep.py
spock/prep/__init__.py
spock/prep/base.py
spock/prep/dimorphite.py
spock/prep/ligprep.py
spock/storage/__init__.py
spock/storage/base.py
spock/storage/tabular.py
spock/storage/tests/__init__.py
spock/storage/tests/tests.py
spock/storage/tests/utils.py
spock/storage/tests/test_files/example_smiles.csv
spock/utils/__init__.py
spock/utils/compress.py
spock/utils/dataframes.py
spock/utils/exec.py
spock/utils/loaders.py
spock/utils/containers/__init__.py
spock/utils/containers/containers.py
spock/utils/formats/__init__.py
spock/utils/formats/mol.py
spock/utils/formats/pdb.py
spock/utils/formats/sdf.py
spock/utils/graphs/__init__.py
spock/utils/graphs/featurizers.py
spock/utils/graphs/graphs.py
spock/utils/logs/__init__.py
spock/utils/logs/logs.py
tests/__init__.py
tests/gui/__init__.py
tests/gui/test_atom_index_alignment.py
tutorial/benchmark.py
tutorial/benchmark_native.csv
tutorial/benchmark_subprocess.csv
tutorial/demonstration.ipynb
tutorial/example_library.csv
tutorial/example_library_small.csv
tutorial/graphs.ipynb
tutorial/ligprep.ipynb
tutorial/data/proteins/2.pdb
tutorial/data/proteins/2_pocket.pdb
tutorial/data/proteins/5T1A_clean_mutations_reversed_withHs.pdb
tutorial/data/proteins/5T1A_clean_mutations_reversed_withHs.pdbqt
tutorial/data/proteins/ligand.sdf