LICENSE
MANIFEST.in
README.md
setup.py
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/construct/atomic_mass.json
polyatomic_complexes/dataset/construct/basis_sets.json
polyatomic_complexes/dataset/construct/basis_sets_complex.json
polyatomic_complexes/dataset/construct/lookup_map.json
polyatomic_complexes/dataset/esol/ESOL.csv
polyatomic_complexes/dataset/free_solv/FreeSolv.csv
polyatomic_complexes/dataset/lipophilicity/Lipophilicity.csv
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/abstract_complex.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/force_complex.py
polyatomic_complexes/src/complexes/general_utils.py
polyatomic_complexes/src/complexes/polyatomic_complex.py
polyatomic_complexes/src/complexes/polyatomic_complex_cls.py
polyatomic_complexes/src/complexes/polyatomic_geometry.py
polyatomic_complexes/src/complexes/quantum_complex.py
polyatomic_complexes/src/complexes/quantum_theor_complex.py
polyatomic_complexes/src/complexes/space_utils.py
polyatomic_complexes/src/experiment/__init__.py
polyatomic_complexes/src/experiment/process_esol.py
polyatomic_complexes/src/experiment/process_freesolv.py
polyatomic_complexes/src/experiment/process_lipophilicity.py
polyatomic_complexes/src/experiment/process_materials_project.py
polyatomic_complexes/src/experiment/process_mp_jdft2d.py
polyatomic_complexes/src/experiment/process_photoswitches.py