.gitattributes
.gitignore
LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
.github/dependabot.yml
polyatomic_complexes/__init__.py
polyatomic_complexes.egg-info/PKG-INFO
polyatomic_complexes.egg-info/SOURCES.txt
polyatomic_complexes.egg-info/dependency_links.txt
polyatomic_complexes.egg-info/requires.txt
polyatomic_complexes.egg-info/top_level.txt
polyatomic_complexes/dataset/__init__.py
polyatomic_complexes/dataset/construct/atom_lookup.pkl
polyatomic_complexes/dataset/construct/lookup_map.json
polyatomic_complexes/dataset/esol/ESOL.csv
polyatomic_complexes/dataset/esol/deep_complex_lookup_repn.pkl
polyatomic_complexes/dataset/free_solv/FreeSolv.csv
polyatomic_complexes/dataset/free_solv/deep_complex_lookup_repn.pkl
polyatomic_complexes/dataset/lipophilicity/Lipophilicity.csv
polyatomic_complexes/dataset/lipophilicity/deep_complex_lookup_repn.pkl
polyatomic_complexes/dataset/mp_matbench_jdft2d/deep_complex_lookup_repn.pkl
polyatomic_complexes/dataset/mp_matbench_jdft2d/matbench_jdft2d.json
polyatomic_complexes/dataset/photoswitches/deep_complex_lookup_repn.pkl
polyatomic_complexes/dataset/photoswitches/photoswitches.csv
polyatomic_complexes/experiments/__init__.py
polyatomic_complexes/experiments/esol_experiment.py
polyatomic_complexes/experiments/freesolv_experiment.py
polyatomic_complexes/experiments/gaussian_process.py
polyatomic_complexes/experiments/jdft2d_matbench_experiment.py
polyatomic_complexes/experiments/kernels.py
polyatomic_complexes/experiments/lipophilicity_experiment.py
polyatomic_complexes/experiments/load_process_data.py
polyatomic_complexes/experiments/materials_project_experiment.py
polyatomic_complexes/experiments/metrics.py
polyatomic_complexes/experiments/mp_matbench_experiment.py
polyatomic_complexes/experiments/photoswitches_experiment.py
polyatomic_complexes/src/__init__.py
polyatomic_complexes/src/complexes/__init__.py
polyatomic_complexes/src/complexes/atomic_complex.py
polyatomic_complexes/src/complexes/build_atom_lookup.py
polyatomic_complexes/src/complexes/building_blocks.py
polyatomic_complexes/src/complexes/core_utils.py
polyatomic_complexes/src/complexes/general_utils.py
polyatomic_complexes/src/complexes/polyatomic_complex.py
polyatomic_complexes/src/complexes/process_esol.py
polyatomic_complexes/src/complexes/process_freesolv.py
polyatomic_complexes/src/complexes/process_lipophilicity.py
polyatomic_complexes/src/complexes/process_materials_project.py
polyatomic_complexes/src/complexes/process_mp_jdft2d.py
polyatomic_complexes/src/complexes/process_photoswitches.py
polyatomic_complexes/tests/__init__.py
polyatomic_complexes/tests/test_atoms.py
polyatomic_complexes/tests/test_polyatoms.py