MANIFEST.in
README.md
setup.py
autoENRICH/__init__.py
autoENRICH.egg-info/PKG-INFO
autoENRICH.egg-info/SOURCES.txt
autoENRICH.egg-info/dependency_links.txt
autoENRICH.egg-info/top_level.txt
autoENRICH/analysis/compare_mols.py
autoENRICH/boltzmann/averaging.py
autoENRICH/conformational_search/conformational_search.py
autoENRICH/file_creation/HPC_submission.py
autoENRICH/file_creation/confsearch.py
autoENRICH/file_creation/orca_submission.py
autoENRICH/file_creation/data_formats/csv.py
autoENRICH/file_creation/structure_formats/nmredata.py
autoENRICH/file_creation/structure_formats/xyz.py
autoENRICH/file_read/g09_read.py
autoENRICH/file_read/nmredata_read.py
autoENRICH/file_read/orca_read.py
autoENRICH/file_read/structure_read.py
autoENRICH/ml/HPS.py
autoENRICH/ml/PREDICT.py
autoENRICH/ml/features/GNR_features.py
autoENRICH/ml/features/QML_features.py
autoENRICH/ml/hyperparameter_tuning/HPS_gaussian.py
autoENRICH/ml/hyperparameter_tuning/HPS_generic.py
autoENRICH/ml/hyperparameter_tuning/HPS_grid.py
autoENRICH/ml/hyperparameter_tuning/HPS_random.py
autoENRICH/ml/models/FCHLmodel.py
autoENRICH/ml/models/KRRmodel.py
autoENRICH/ml/models/NNmodel.py
autoENRICH/ml/models/model.py
autoENRICH/molecule/conformer.py
autoENRICH/molecule/dataset.py
autoENRICH/molecule/molecule.py
autoENRICH/molecule/nmrmol.py
autoENRICH/preferences/preferences.py
autoENRICH/pybel_helpers/pybel_bonds.py
autoENRICH/pybel_helpers/pybel_read.py
autoENRICH/pybel_helpers/pybel_split.py
autoENRICH/reference/optimal_hyperparameters.py
autoENRICH/reference/periodic_table.py
autoENRICH/reference/tantillo.py
autoENRICH/reference/tms.py
autoENRICH/top_level/CMD_compare.py
autoENRICH/top_level/CMD_confsearch.py
autoENRICH/top_level/CMD_nmr.py
autoENRICH/top_level/CMD_optimisation.py
autoENRICH/top_level/CMD_predict.py
autoENRICH/top_level/CMD_resubmission.py
autoENRICH/top_level/CMD_trainmodel.py
autoENRICH/top_level/progress.py
autoENRICH/top_level/user_util.py
autoENRICH/util/argparse_wizard.py
autoENRICH/util/file_gettype.py
autoENRICH/util/filename_utils.py
autoENRICH/util/header.py
autoENRICH/util/labelmaker.py
autoENRICH/util/strings_to_file.py
autoENRICH/util/arguments/argparser.py
autoENRICH/util/flag_handler/flag_combos.py
autoENRICH/util/flag_handler/hdl_targetflag.py
autoENRICH/util/flag_handler/paramdict.py
autoenrich.egg-info/PKG-INFO
autoenrich.egg-info/SOURCES.txt
autoenrich.egg-info/dependency_links.txt
autoenrich.egg-info/top_level.txt
bin/ae_utils
bin/autoenrich
bin/impression