LICENSE.md
README.rst
pyproject.toml
setup.cfg
setup.py
CAT/__init__.py
CAT/__version__.py
CAT/_mol_str_parser.py
CAT/base.py
CAT/distribution.py
CAT/frozen_settings.py
CAT/gen_job_manager.py
CAT/jobs.py
CAT/logger.py
CAT/mol_utils.py
CAT/multi_ligand.py
CAT/recipes.py
CAT/settings_dataframe.py
CAT/thermo_chem.py
CAT/utils.py
CAT/attachment/__init__.py
CAT/attachment/as_array.py
CAT/attachment/core_anchoring.py
CAT/attachment/distribution.py
CAT/attachment/distribution_brute.py
CAT/attachment/distribution_utils.py
CAT/attachment/dye.py
CAT/attachment/edge_distance.py
CAT/attachment/ligand_anchoring.py
CAT/attachment/ligand_attach.py
CAT/attachment/ligand_opt.py
CAT/attachment/mol_split_cm.py
CAT/attachment/optimize_rotmat.py
CAT/attachment/perp_surface.py
CAT/attachment/qd_opt.py
CAT/attachment/remove_atoms_cm.py
CAT/attachment/substitution_symmetry.py
CAT/data/__init__.py
CAT/data/CORES/__init__.py
CAT/data/LIGANDS/__init__.py
CAT/data/coskf/__init__.py
CAT/data/templates/__init__.py
CAT/data_handling/__init__.py
CAT/data_handling/anchor_parsing.py
CAT/data_handling/entry_points.py
CAT/data_handling/mol_import.py
CAT/data_handling/mol_to_file.py
CAT/data_handling/str_to_func.py
CAT/data_handling/update_qd_df.py
CAT/data_handling/validate_ff.py
CAT/data_handling/validate_input.py
CAT/data_handling/validate_mol.py
CAT/data_handling/validation_schemas.py
CAT/data_handling/warn_map.py
CAT/dye/__init__.py
CAT/dye/addlig.py
CAT/workflows/__init__.py
CAT/workflows/key_map.py
CAT/workflows/workflow.py
CAT/workflows/workflow_dicts.py
nlesc_CAT.egg-info/PKG-INFO
nlesc_CAT.egg-info/SOURCES.txt
nlesc_CAT.egg-info/dependency_links.txt
nlesc_CAT.egg-info/entry_points.txt
nlesc_CAT.egg-info/not-zip-safe
nlesc_CAT.egg-info/requires.txt
nlesc_CAT.egg-info/top_level.txt