replace_surface()
bulk_workflow()
fast_bulk_workflow()
dissociate_surface()
dissociate_bulk()
row_accumulator()
get_lig_charge()
get_coordination_number()
coordination_outer()
add_ligands()
export_dyes()
sa_scores()
get_mol_length()
filter_mol()
filter_data()
run_jobs()
get_global_descriptors()
cdft
get_entropy()
run_fast_sigma()
get_compkf()
read_csv()
sanitize_smiles_df()