README.md
setup.cfg
setup.py
chemml/__init__.py
chemml.egg-info/PKG-INFO
chemml.egg-info/SOURCES.txt
chemml.egg-info/dependency_links.txt
chemml.egg-info/not-zip-safe
chemml.egg-info/requires.txt
chemml.egg-info/top_level.txt
chemml/chem/CoulMat.py
chemml/chem/Dragon.py
chemml/chem/RDKFP.py
chemml/chem/__init__.py
chemml/chem/molecule.py
chemml/chem/magpie_python/__init__.py
chemml/chem/magpie_python/attributes/__init__.py
chemml/chem/magpie_python/attributes/generators/__init__.py
chemml/chem/magpie_python/attributes/generators/composition/APEAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/composition/ChargeDependentAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/composition/ElementFractionAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/composition/ElementPairPropertyAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/composition/ElementalPropertyAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/composition/GCLPAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/composition/IonicCompoundProximityAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/composition/IonicityAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/composition/MeredigAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/composition/StoichiometricAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/composition/ValenceShellAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/composition/YangOmegaAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/composition/__init__.py
chemml/chem/magpie_python/attributes/generators/crystal/APRDFAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/crystal/ChemicalOrderingAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/crystal/CoordinationNumberAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/crystal/CoulombMatrixAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/crystal/EffectiveCoordinationNumberAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/crystal/LatticeSimilarityAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/crystal/LocalPropertyDifferenceAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/crystal/LocalPropertyVarianceAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/crystal/PRDFAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/crystal/PackingEfficiencyAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/crystal/StructuralHeterogeneityAttributeGenerator.py
chemml/chem/magpie_python/attributes/generators/crystal/__init__.py
chemml/chem/magpie_python/data/__init__.py
chemml/chem/magpie_python/data/materials/CompositionEntry.py
chemml/chem/magpie_python/data/materials/CrystalStructureEntry.py
chemml/chem/magpie_python/data/materials/__init__.py
chemml/chem/magpie_python/data/materials/util/GCLPCalculator.py
chemml/chem/magpie_python/data/materials/util/LookUpData.py
chemml/chem/magpie_python/data/materials/util/__init__.py
chemml/chem/magpie_python/data/utilities/__init__.py
chemml/chem/magpie_python/data/utilities/filters/CompositionDistanceFilter.py
chemml/chem/magpie_python/data/utilities/filters/__init__.py
chemml/chem/magpie_python/data/utilities/generators/PhaseDiagramCompositionEntryGenerator.py
chemml/chem/magpie_python/data/utilities/generators/__init__.py
chemml/chem/magpie_python/models/__init__.py
chemml/chem/magpie_python/models/regression/__init__.py
chemml/chem/magpie_python/models/regression/crystal/CoulombSineMatrixRegression.py
chemml/chem/magpie_python/models/regression/crystal/PRDFRegression.py
chemml/chem/magpie_python/models/regression/crystal/__init__.py
chemml/chem/magpie_python/utility/EqualSumCombinations.py
chemml/chem/magpie_python/utility/__init__.py
chemml/chem/magpie_python/utility/tools/IonicCompoundFinder.py
chemml/chem/magpie_python/utility/tools/OxidationStateGuesser.py
chemml/chem/magpie_python/utility/tools/__init__.py
chemml/chem/magpie_python/vassal/__init__.py
chemml/chem/magpie_python/vassal/analysis/APRDFAnalysis.py
chemml/chem/magpie_python/vassal/analysis/PairDistanceAnalysis.py
chemml/chem/magpie_python/vassal/analysis/VoronoiCellBasedAnalysis.py
chemml/chem/magpie_python/vassal/analysis/__init__.py
chemml/chem/magpie_python/vassal/analysis/voronoi/VoronoiCell.py
chemml/chem/magpie_python/vassal/analysis/voronoi/VoronoiEdge.py
chemml/chem/magpie_python/vassal/analysis/voronoi/VoronoiFace.py
chemml/chem/magpie_python/vassal/analysis/voronoi/VoronoiTessellationCalculator.py
chemml/chem/magpie_python/vassal/analysis/voronoi/VoronoiVertex.py
chemml/chem/magpie_python/vassal/analysis/voronoi/__init__.py
chemml/chem/magpie_python/vassal/data/Atom.py
chemml/chem/magpie_python/vassal/data/AtomImage.py
chemml/chem/magpie_python/vassal/data/Cell.py
chemml/chem/magpie_python/vassal/data/__init__.py
chemml/chem/magpie_python/vassal/geometry/Line.py
chemml/chem/magpie_python/vassal/geometry/Plane.py
chemml/chem/magpie_python/vassal/geometry/__init__.py
chemml/chem/magpie_python/vassal/io/VASP5IO.py
chemml/chem/magpie_python/vassal/io/__init__.py
chemml/chem/magpie_python/vassal/util/VectorCombinationComputer.py
chemml/chem/magpie_python/vassal/util/__init__.py
chemml/datasets/__init__.py
chemml/datasets/base.py
chemml/datasets/data/__init__.py
chemml/datasets/data/magpie_python_test/__init__.py
chemml/datasets/data/organic_xyz/__init__.py
chemml/datasets/data/test_files/__init__.py
chemml/datasets/data/test_files/smiles/__init__.py
chemml/initialization/__init__.py
chemml/initialization/initialization.py
chemml/models/__init__.py
chemml/models/keras/__init__.py
chemml/models/keras/mlp.py
chemml/models/keras/trained/__init__.py
chemml/models/keras/trained/engine.py
chemml/models/keras/trained/organic_lorentz_lorenz.py
chemml/optimization/__init__.py
chemml/optimization/active.py
chemml/optimization/genetic_algorithm.py
chemml/preprocessing/__init__.py
chemml/preprocessing/handle_missing.py
chemml/preprocessing/purge.py
chemml/utils/__init__.py
chemml/utils/utilities.py
chemml/utils/validation.py
chemml/visualization/__init__.py
chemml/visualization/visualization.py