pyproject.toml
readme.md
setup.py
DP5.egg-info/PKG-INFO
DP5.egg-info/SOURCES.txt
DP5.egg-info/dependency_links.txt
DP5.egg-info/entry_points.txt
DP5.egg-info/requires.txt
DP5.egg-info/top_level.txt
docs/source/conf.py
dp5/__init__.py
dp5/load_config.py
dp5/logger.py
dp5/runner.py
dp5/analysis/dp4.py
dp5/analysis/dp5.py
dp5/analysis/utils.py
dp5/conformer_search/__init__.py
dp5/conformer_search/base_cs_method.py
dp5/conformer_search/conf_prune.py
dp5/conformer_search/etkdg.py
dp5/conformer_search/five_conf.py
dp5/conformer_search/macromodel.py
dp5/conformer_search/run_cs.py
dp5/conformer_search/sdftinkerxyzpy.py
dp5/conformer_search/tinker.py
dp5/dft/GaussianDarwin.py
dp5/dft/GaussianZiggy.py
dp5/dft/__init__.py
dp5/dft/base_dft_method.py
dp5/dft/gaussian.py
dp5/dft/nwchem.py
dp5/dft/orca.py
dp5/dft/run_dft.py
dp5/neural_net/CNN_model.py
dp5/neural_net/__init__.py
dp5/neural_net/nn_utils.py
dp5/neural_net/nfp/__init__.py
dp5/neural_net/nfp/layers/__init__.py
dp5/neural_net/nfp/layers/layers.py
dp5/neural_net/nfp/layers/utils.py
dp5/neural_net/nfp/layers/wrappers.py
dp5/neural_net/nfp/models/__init__.py
dp5/neural_net/nfp/models/losses.py
dp5/neural_net/nfp/models/models.py
dp5/neural_net/nfp/preprocessing/__init__.py
dp5/neural_net/nfp/preprocessing/features.py
dp5/neural_net/nfp/preprocessing/preprocessor.py
dp5/neural_net/nfp/preprocessing/scaling.py
dp5/neural_net/nfp/preprocessing/sequence.py
dp5/neural_net/nfp/preprocessing/test.py
dp5/nmr_processing/__init__.py
dp5/nmr_processing/description_files.py
dp5/nmr_processing/helper_functions.py
dp5/nmr_processing/nmr_ai.py
dp5/nmr_processing/carbon/assign.py
dp5/nmr_processing/carbon/fid_corrections.py
dp5/nmr_processing/carbon/peak_picking.py
dp5/nmr_processing/carbon/process.py
dp5/nmr_processing/carbon/solvent_removal.py
dp5/nmr_processing/proton/__init__.py
dp5/nmr_processing/proton/assign.py
dp5/nmr_processing/proton/bic_minimisation.py
dp5/nmr_processing/proton/fid_corrections.py
dp5/nmr_processing/proton/integrate.py
dp5/nmr_processing/proton/peak_picking.py
dp5/nmr_processing/proton/pearson7.py
dp5/nmr_processing/proton/process.py
dp5/nmr_processing/proton/simulate.py
dp5/nmr_processing/proton/solvent_removal.py
dp5/old_files/DP4.py
dp5/old_files/DP5.py
dp5/old_files/Gaussian.py
dp5/old_files/InchiGen.py
dp5/old_files/Karplus.py
dp5/old_files/NMR.py
dp5/old_files/NWChem.py
dp5/old_files/Proton_assignment.py
dp5/old_files/Proton_processing.py
dp5/old_files/PyDP4.py
dp5/old_files/PyDP4_GUI.py
dp5/old_files/StructureInput.py
dp5/old_files/TreeRenum.py
dp5/old_files/cli_module.py
dp5/run/__init__.py
dp5/run/data_structures.py
dp5/run/load_nmr_files.py
dp5/run/mol_file_preparation.py
test/final_proton_integration.py
test/read_carbon_fid.py
test/read_fid.py
test/test_carbon.py
test/test_read_description.py
test/test_read_fid_files.py