├── .gitignore ├── CONTRIBUTING.md ├── LICENSE ├── Model_Retrain_Quickstart.md ├── README.md ├── __init__.py ├── dataset_setup_constants.py ├── examples └── pentachlorobenzene.sdf ├── feature_map_constants.py ├── feature_utils.py ├── feature_utils_test.py ├── gather_similarites.py ├── library_matching.py ├── library_matching_test.py ├── make_predictions.py ├── make_predictions_from_tfrecord.py ├── make_spectra_prediction.py ├── make_train_test_split.py ├── make_train_test_split_test.py ├── mass_spec_constants.py ├── molecule_estimator.py ├── molecule_estimator_test.py ├── molecule_predictors.py ├── neims_toc.jpeg ├── parse_sdf_utils.py ├── parse_sdf_utils_test.py ├── plot_spectra_utils.py ├── similarity.py ├── spectra_predictor.py ├── spectra_predictor_test.py ├── test_utils.py ├── testdata ├── README ├── test_14.spectra_library.npy ├── test_14_mend.sdf ├── test_14_mend_all_valid.sdf ├── test_14_record.gz ├── test_14_record.gz.info ├── test_14_record.inchikey.txt ├── test_2_mend.sdf └── test_dataset_config_file.json ├── train_test_split_utils.py ├── training_splits ├── test_set_inchikey.txt ├── test_set_smiles.txt ├── train_set_inchikey.txt ├── train_set_smiles.txt ├── validation_set_inchikey.txt └── validation_set_smiles.txt ├── util.py └── util_test.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/brain-research/deep-molecular-massspec/HEAD/.gitignore -------------------------------------------------------------------------------- /CONTRIBUTING.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/brain-research/deep-molecular-massspec/HEAD/CONTRIBUTING.md -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/brain-research/deep-molecular-massspec/HEAD/LICENSE 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