MANIFEST.in
README.md
setup.py
bin/chemmlwrapper
cheml/__init__.py
cheml/chem/CoulMat.py
cheml/chem/DistMat.py
cheml/chem/Dragon.py
cheml/chem/Magpie.py
cheml/chem/RDKFP.py
cheml/chem/__init__.py
cheml/chem/examples/__init__.py
cheml/chem/magpie_python/__init__.py
cheml/chem/magpie_python/attributes/__init__.py
cheml/chem/magpie_python/attributes/generators/__init__.py
cheml/chem/magpie_python/attributes/generators/composition/APEAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/composition/ChargeDependentAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/composition/ElementFractionAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/composition/ElementPairPropertyAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/composition/ElementalPropertyAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/composition/GCLPAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/composition/IonicCompoundProximityAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/composition/IonicityAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/composition/MeredigAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/composition/StoichiometricAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/composition/ValenceShellAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/composition/YangOmegaAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/composition/__init__.py
cheml/chem/magpie_python/attributes/generators/crystal/APRDFAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/crystal/ChemicalOrderingAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/crystal/CoordinationNumberAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/crystal/CoulombMatrixAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/crystal/EffectiveCoordinationNumberAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/crystal/LatticeSimilarityAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/crystal/LocalPropertyDifferenceAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/crystal/LocalPropertyVarianceAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/crystal/PRDFAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/crystal/PackingEfficiencyAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/crystal/StructuralHeterogeneityAttributeGenerator.py
cheml/chem/magpie_python/attributes/generators/crystal/__init__.py
cheml/chem/magpie_python/data/__init__.py
cheml/chem/magpie_python/data/materials/CompositionEntry.py
cheml/chem/magpie_python/data/materials/CrystalStructureEntry.py
cheml/chem/magpie_python/data/materials/__init__.py
cheml/chem/magpie_python/data/materials/util/GCLPCalculator.py
cheml/chem/magpie_python/data/materials/util/LookUpData.py
cheml/chem/magpie_python/data/materials/util/__init__.py
cheml/chem/magpie_python/data/utilities/__init__.py
cheml/chem/magpie_python/data/utilities/filters/CompositionDistanceFilter.py
cheml/chem/magpie_python/data/utilities/filters/__init__.py
cheml/chem/magpie_python/data/utilities/generators/PhaseDiagramCompositionEntryGenerator.py
cheml/chem/magpie_python/data/utilities/generators/__init__.py
cheml/chem/magpie_python/models/__init__.py
cheml/chem/magpie_python/models/regression/__init__.py
cheml/chem/magpie_python/models/regression/crystal/CoulombSineMatrixRegression.py
cheml/chem/magpie_python/models/regression/crystal/PRDFRegression.py
cheml/chem/magpie_python/models/regression/crystal/__init__.py
cheml/chem/magpie_python/test/__init__.py
cheml/chem/magpie_python/test/attributes/__init__.py
cheml/chem/magpie_python/test/data/__init__.py
cheml/chem/magpie_python/test/data/materials/__init__.py
cheml/chem/magpie_python/test/data/materials/testAtomicStructureEntry.py
cheml/chem/magpie_python/test/data/materials/testCompositionEntry.py
cheml/chem/magpie_python/test/data/materials/util/__init__.py
cheml/chem/magpie_python/test/data/materials/util/testGCLPCalculator.py
cheml/chem/magpie_python/test/data/utilities/__init__.py
cheml/chem/magpie_python/test/data/utilities/filters/__init__.py
cheml/chem/magpie_python/test/data/utilities/filters/testCompositionDistanceFilter.py
cheml/chem/magpie_python/test/data/utilities/generators/__init__.py
cheml/chem/magpie_python/test/data/utilities/generators/testPhaseDiagramCompositionEntryGenerator.py
cheml/chem/magpie_python/test/models/__init__.py
cheml/chem/magpie_python/test/models/regression/__init__.py
cheml/chem/magpie_python/test/models/regression/crystal/__init__.py
cheml/chem/magpie_python/test/models/regression/crystal/testCoulombSineMatrixRegression.py
cheml/chem/magpie_python/test/models/regression/crystal/testPRDFRegression.py
cheml/chem/magpie_python/test/test-files/1001-N1Y1.vasp
cheml/chem/magpie_python/test/test-files/1004-C1.vasp
cheml/chem/magpie_python/test/test-files/11375-C2N1.vasp
cheml/chem/magpie_python/test/test-files/12012-Ge2Ru2Tb1.vasp
cheml/chem/magpie_python/test/test-files/1214-Zr1.vasp
cheml/chem/magpie_python/test/test-files/1565-Sc1.vasp
cheml/chem/magpie_python/test/test-files/16234-O2Si1.vasp
cheml/chem/magpie_python/test/test-files/3315-Ge2Os2Th1.vasp
cheml/chem/magpie_python/test/test-files/3778-Sr1Zn2.vasp
cheml/chem/magpie_python/test/test-files/393-Ta1.vasp
cheml/chem/magpie_python/test/test-files/399-Si1.vasp
cheml/chem/magpie_python/test/test-files/4746-Cd1Cu4Er1.vasp
cheml/chem/magpie_python/test/test-files/478-Li1.vasp
cheml/chem/magpie_python/test/test-files/592-Ho1.vasp
cheml/chem/magpie_python/test/test-files/673-B1.vasp
cheml/chem/magpie_python/test/test-files/7823-Hg2K1.vasp
cheml/chem/magpie_python/test/test-files/8379-Ag2Pr1Si2.vasp
cheml/chem/magpie_python/test/test-files/846-C1.vasp
cheml/chem/magpie_python/test/test-files/small_set_comp.txt
cheml/chem/magpie_python/test/test-files/small_set_delta_e.txt
cheml/chem/magpie_python/test/utility/__init__.py
cheml/chem/magpie_python/test/utility/testEqualSumCombinations.py
cheml/chem/magpie_python/test/utility/tools/__init__.py
cheml/chem/magpie_python/test/utility/tools/testIonicCompoundFinder.py
cheml/chem/magpie_python/test/utility/tools/testOxidationStateGuesser.py
cheml/chem/magpie_python/test/vassal/__init__.py
cheml/chem/magpie_python/test/vassal/analysis/__init__.py
cheml/chem/magpie_python/test/vassal/analysis/testAPRDFAnalysis.py
cheml/chem/magpie_python/test/vassal/analysis/testPairDistanceAnalysis.py
cheml/chem/magpie_python/test/vassal/analysis/testVoronoiCellBasedAnalysis.py
cheml/chem/magpie_python/test/vassal/analysis/voronoi/__init__.py
cheml/chem/magpie_python/test/vassal/analysis/voronoi/testVoronoiCell.py
cheml/chem/magpie_python/test/vassal/analysis/voronoi/testVoronoiEdge.py
cheml/chem/magpie_python/test/vassal/analysis/voronoi/testVoronoiFace.py
cheml/chem/magpie_python/test/vassal/analysis/voronoi/testVoronoiTessellationCalculator.py
cheml/chem/magpie_python/test/vassal/analysis/voronoi/testVoronoiVertex.py
cheml/chem/magpie_python/test/vassal/data/__init__.py
cheml/chem/magpie_python/test/vassal/data/testCell.py
cheml/chem/magpie_python/test/vassal/io/__init__.py
cheml/chem/magpie_python/test/vassal/io/testVASP5IO.py
cheml/chem/magpie_python/test/vassal/util/__init__.py
cheml/chem/magpie_python/test/vassal/util/testVectorCombinationComputer.py
cheml/chem/magpie_python/utility/EqualSumCombinations.py
cheml/chem/magpie_python/utility/__init__.py
cheml/chem/magpie_python/utility/tools/IonicCompoundFinder.py
cheml/chem/magpie_python/utility/tools/OxidationStateGuesser.py
cheml/chem/magpie_python/utility/tools/__init__.py
cheml/chem/magpie_python/vassal/__init__.py
cheml/chem/magpie_python/vassal/analysis/APRDFAnalysis.py
cheml/chem/magpie_python/vassal/analysis/PairDistanceAnalysis.py
cheml/chem/magpie_python/vassal/analysis/VoronoiCellBasedAnalysis.py
cheml/chem/magpie_python/vassal/analysis/__init__.py
cheml/chem/magpie_python/vassal/analysis/voronoi/VoronoiCell.py
cheml/chem/magpie_python/vassal/analysis/voronoi/VoronoiEdge.py
cheml/chem/magpie_python/vassal/analysis/voronoi/VoronoiFace.py
cheml/chem/magpie_python/vassal/analysis/voronoi/VoronoiTessellationCalculator.py
cheml/chem/magpie_python/vassal/analysis/voronoi/VoronoiVertex.py
cheml/chem/magpie_python/vassal/analysis/voronoi/__init__.py
cheml/chem/magpie_python/vassal/data/Atom.py
cheml/chem/magpie_python/vassal/data/AtomImage.py
cheml/chem/magpie_python/vassal/data/Cell.py
cheml/chem/magpie_python/vassal/data/__init__.py
cheml/chem/magpie_python/vassal/geometry/Line.py
cheml/chem/magpie_python/vassal/geometry/Plane.py
cheml/chem/magpie_python/vassal/geometry/__init__.py
cheml/chem/magpie_python/vassal/io/VASP5IO.py
cheml/chem/magpie_python/vassal/io/__init__.py
cheml/chem/magpie_python/vassal/util/VectorCombinationComputer.py
cheml/chem/magpie_python/vassal/util/__init__.py
cheml/datasets/__init__.py
cheml/datasets/base.py
cheml/datasets/data/cep_homo.csv
cheml/datasets/data/moldescriptor_density_smiles.csv
cheml/datasets/data/organic_xyz/10_opt.xyz
cheml/datasets/data/organic_xyz/11_opt.xyz
cheml/datasets/data/organic_xyz/12_opt.xyz
cheml/datasets/data/organic_xyz/13_opt.xyz
cheml/datasets/data/organic_xyz/14_opt.xyz
cheml/datasets/data/organic_xyz/15_opt.xyz
cheml/datasets/data/organic_xyz/16_opt.xyz
cheml/datasets/data/organic_xyz/17_opt.xyz
cheml/datasets/data/organic_xyz/18_opt.xyz
cheml/datasets/data/organic_xyz/19_opt.xyz
cheml/datasets/data/organic_xyz/1_opt.xyz
cheml/datasets/data/organic_xyz/20_opt.xyz
cheml/datasets/data/organic_xyz/21_opt.xyz
cheml/datasets/data/organic_xyz/22_opt.xyz
cheml/datasets/data/organic_xyz/23_opt.xyz
cheml/datasets/data/organic_xyz/24_opt.xyz
cheml/datasets/data/organic_xyz/25_opt.xyz
cheml/datasets/data/organic_xyz/26_opt.xyz
cheml/datasets/data/organic_xyz/27_opt.xyz
cheml/datasets/data/organic_xyz/28_opt.xyz
cheml/datasets/data/organic_xyz/29_opt.xyz
cheml/datasets/data/organic_xyz/2_opt.xyz
cheml/datasets/data/organic_xyz/30_opt.xyz
cheml/datasets/data/organic_xyz/31_opt.xyz
cheml/datasets/data/organic_xyz/32_opt.xyz
cheml/datasets/data/organic_xyz/33_opt.xyz
cheml/datasets/data/organic_xyz/34_opt.xyz
cheml/datasets/data/organic_xyz/35_opt.xyz
cheml/datasets/data/organic_xyz/36_opt.xyz
cheml/datasets/data/organic_xyz/37_opt.xyz
cheml/datasets/data/organic_xyz/38_opt.xyz
cheml/datasets/data/organic_xyz/39_opt.xyz
cheml/datasets/data/organic_xyz/3_opt.xyz
cheml/datasets/data/organic_xyz/40_opt.xyz
cheml/datasets/data/organic_xyz/41_opt.xyz
cheml/datasets/data/organic_xyz/42_opt.xyz
cheml/datasets/data/organic_xyz/43_opt.xyz
cheml/datasets/data/organic_xyz/44_opt.xyz
cheml/datasets/data/organic_xyz/45_opt.xyz
cheml/datasets/data/organic_xyz/46_opt.xyz
cheml/datasets/data/organic_xyz/47_opt.xyz
cheml/datasets/data/organic_xyz/48_opt.xyz
cheml/datasets/data/organic_xyz/49_opt.xyz
cheml/datasets/data/organic_xyz/4_opt.xyz
cheml/datasets/data/organic_xyz/50_opt.xyz
cheml/datasets/data/organic_xyz/5_opt.xyz
cheml/datasets/data/organic_xyz/6_opt.xyz
cheml/datasets/data/organic_xyz/7_opt.xyz
cheml/datasets/data/organic_xyz/8_opt.xyz
cheml/datasets/data/organic_xyz/9_opt.xyz
cheml/datasets/data/organic_xyz/pol.csv
cheml/initialization/__init__.py
cheml/initialization/data.py
cheml/initialization/initialization.py
cheml/nn/__init__.py
cheml/nn/nn_dsgd.py
cheml/nn/nn_psgd.py
cheml/nn/keras/__init__.py
cheml/nn/keras/mlp.py
cheml/nn/tensorflow/__init__.py
cheml/nn/tensorflow/mlp.py
cheml/notebooks/__init__.py
cheml/notebooks/main.py
cheml/notebooks/templates.py
cheml/notebooks/tutorials.py
cheml/preprocessing/__init__.py
cheml/preprocessing/handle_missing.py
cheml/preprocessing/purge.py
cheml/search/GA_binary.py
cheml/search/__init__.py
cheml/search/genetic_algorithm.py
cheml/tests/__init__.py
cheml/tests/test_BagofBonds.py
cheml/tests/test_ConstantColumns.py
cheml/tests/test_ConvertFile.py
cheml/tests/test_CoulombMatrix.py
cheml/tests/test_GA_DEAP.py
cheml/tests/test_MissingValues.py
cheml/tests/test_Outliers.py
cheml/tests/test_XYZreader.py
cheml/tests/test_visualization.py
cheml/tests/test_wrapper.py
cheml/tests/configfiles/test1.txt
cheml/tests/data/test_missing_values.csv
cheml/tests/data/11/11.opt.xyz
cheml/tests/data/11/11.xyz
cheml/tests/data/12/12.opt.xyz
cheml/tests/data/12/12.xyz
cheml/tests/data/2/2.opt.xyz
cheml/tests/data/2/2.xyz
cheml/tests/data/3/3.opt.xyz
cheml/tests/data/3/3.xyz
cheml/utils/__init__.py
cheml/utils/lib_jcode.py
cheml/utils/utilities.py
cheml/utils/validation.py
cheml/visualization/__init__.py
cheml/visualization/visualization.py
cheml/wrappers/__init__.py
cheml/wrappers/base.py
cheml/wrappers/engine.py
cheml/wrappers/cheml_cml/__init__.py
cheml/wrappers/cheml_cml/cheml_wrapper.py
cheml/wrappers/database/TSHF.py
cheml/wrappers/database/__init__.py
cheml/wrappers/database/cheml_db.py
cheml/wrappers/database/containers.py
cheml/wrappers/database/extract_params.py
cheml/wrappers/database/pandas_db.py
cheml/wrappers/database/parser.py
cheml/wrappers/database/sklearn_db.py
cheml/wrappers/database/unhooked/__init__.py
cheml/wrappers/database/unhooked/sklearn_db.py
cheml/wrappers/database/unhooked/sklearn_db2.py
cheml/wrappers/pandas_pd/__init__.py
cheml/wrappers/pandas_pd/pandas_wrapper.py
cheml/wrappers/sklearn_skl/__init__.py
cheml/wrappers/sklearn_skl/sklearn_wrapper.py
cheml/wrappers/sklearn_skl/syntax.py
cheml/wrappers/tensorflow_tf/__init__.py
cheml/wrappers/tensorflow_tf/tf_wrapper.py
cheml/wrappers/ui/__init__.py
cheml/wrappers/ui/main.py
cheml/wrappers/ui/test.py
chemml.egg-info/PKG-INFO
chemml.egg-info/SOURCES.txt
chemml.egg-info/dependency_links.txt
chemml.egg-info/requires.txt
chemml.egg-info/top_level.txt