LICENSE
MANIFEST.in
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/local_features.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/lookup-data/Abbreviation.table
chemml/chem/magpie_python/lookup-data/AtomicVolume.table
chemml/chem/magpie_python/lookup-data/AtomicWeight.table
chemml/chem/magpie_python/lookup-data/BoilingT.table
chemml/chem/magpie_python/lookup-data/BoilingTemp.table
chemml/chem/magpie_python/lookup-data/BulkModulus.table
chemml/chem/magpie_python/lookup-data/Column.table
chemml/chem/magpie_python/lookup-data/CovalentRadius.table
chemml/chem/magpie_python/lookup-data/Density.table
chemml/chem/magpie_python/lookup-data/DipolePolarizability.table
chemml/chem/magpie_python/lookup-data/ElectronAffinity.table
chemml/chem/magpie_python/lookup-data/Electronegativity.table
chemml/chem/magpie_python/lookup-data/FirstIonizationEnergy.table
chemml/chem/magpie_python/lookup-data/FusionEnthalpy.table
chemml/chem/magpie_python/lookup-data/GSbandgap.table
chemml/chem/magpie_python/lookup-data/GSenergy_pa.table
chemml/chem/magpie_python/lookup-data/GSestBCClatcnt.table
chemml/chem/magpie_python/lookup-data/GSestFCClatcnt.table
chemml/chem/magpie_python/lookup-data/GSmagmom.table
chemml/chem/magpie_python/lookup-data/GSvolume_pa.table
chemml/chem/magpie_python/lookup-data/HHIp.table
chemml/chem/magpie_python/lookup-data/HHIr.table
chemml/chem/magpie_python/lookup-data/HeatCapacityMass.table
chemml/chem/magpie_python/lookup-data/HeatCapacityMolar.table
chemml/chem/magpie_python/lookup-data/HeatFusion.table
chemml/chem/magpie_python/lookup-data/ICSDVolume.table
chemml/chem/magpie_python/lookup-data/IonizationEnergies.table
chemml/chem/magpie_python/lookup-data/IsAlkali.table
chemml/chem/magpie_python/lookup-data/IsDBlock.table
chemml/chem/magpie_python/lookup-data/IsFBlock.table
chemml/chem/magpie_python/lookup-data/IsMetal.table
chemml/chem/magpie_python/lookup-data/IsMetalloid.table
chemml/chem/magpie_python/lookup-data/IsNonmetal.table
chemml/chem/magpie_python/lookup-data/MeltingT.table
chemml/chem/magpie_python/lookup-data/MendeleevNumber.table
chemml/chem/magpie_python/lookup-data/MiracleRadius.table
chemml/chem/magpie_python/lookup-data/NUnfilled.table
chemml/chem/magpie_python/lookup-data/NValance.table
chemml/chem/magpie_python/lookup-data/NdUnfilled.table
chemml/chem/magpie_python/lookup-data/NdValence.table
chemml/chem/magpie_python/lookup-data/NfUnfilled.table
chemml/chem/magpie_python/lookup-data/NfValence.table
chemml/chem/magpie_python/lookup-data/NpUnfilled.table
chemml/chem/magpie_python/lookup-data/NpValence.table
chemml/chem/magpie_python/lookup-data/NsUnfilled.table
chemml/chem/magpie_python/lookup-data/NsValence.table
chemml/chem/magpie_python/lookup-data/Number.table
chemml/chem/magpie_python/lookup-data/OxidationStates.table
chemml/chem/magpie_python/lookup-data/Polarizability.table
chemml/chem/magpie_python/lookup-data/README.txt
chemml/chem/magpie_python/lookup-data/Row.table
chemml/chem/magpie_python/lookup-data/ShearModulus.table
chemml/chem/magpie_python/lookup-data/SpaceGroupNumber.table
chemml/chem/magpie_python/lookup-data/ZungerPP-r_d.table
chemml/chem/magpie_python/lookup-data/ZungerPP-r_p.table
chemml/chem/magpie_python/lookup-data/ZungerPP-r_pi.table
chemml/chem/magpie_python/lookup-data/ZungerPP-r_s.table
chemml/chem/magpie_python/lookup-data/ZungerPP-r_sigma.table
chemml/chem/magpie_python/lookup-data/n_ws^third.table
chemml/chem/magpie_python/lookup-data/phi.table
chemml/chem/magpie_python/lookup-data/pair/B2BondLength.table
chemml/chem/magpie_python/lookup-data/pair/B2Volume.table
chemml/chem/magpie_python/lookup-data/pair/MiedemaLiquidDeltaHf.table
chemml/chem/magpie_python/lookup-data/pair/README.txt
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/cep_homo.csv
chemml/datasets/data/moldescriptor_density_smiles.csv
chemml/datasets/data/magpie_python_test/1001-N1Y1.vasp
chemml/datasets/data/magpie_python_test/1004-C1.vasp
chemml/datasets/data/magpie_python_test/11375-C2N1.vasp
chemml/datasets/data/magpie_python_test/12012-Ge2Ru2Tb1.vasp
chemml/datasets/data/magpie_python_test/1214-Zr1.vasp
chemml/datasets/data/magpie_python_test/1565-Sc1.vasp
chemml/datasets/data/magpie_python_test/16234-O2Si1.vasp
chemml/datasets/data/magpie_python_test/3315-Ge2Os2Th1.vasp
chemml/datasets/data/magpie_python_test/3778-Sr1Zn2.vasp
chemml/datasets/data/magpie_python_test/393-Ta1.vasp
chemml/datasets/data/magpie_python_test/399-Si1.vasp
chemml/datasets/data/magpie_python_test/4746-Cd1Cu4Er1.vasp
chemml/datasets/data/magpie_python_test/478-Li1.vasp
chemml/datasets/data/magpie_python_test/592-Ho1.vasp
chemml/datasets/data/magpie_python_test/673-B1.vasp
chemml/datasets/data/magpie_python_test/7823-Hg2K1.vasp
chemml/datasets/data/magpie_python_test/8379-Ag2Pr1Si2.vasp
chemml/datasets/data/magpie_python_test/846-C1.vasp
chemml/datasets/data/magpie_python_test/small_set_comp.txt
chemml/datasets/data/magpie_python_test/small_set_delta_e.txt
chemml/datasets/data/organic_xyz/10_opt.xyz
chemml/datasets/data/organic_xyz/11_opt.xyz
chemml/datasets/data/organic_xyz/12_opt.xyz
chemml/datasets/data/organic_xyz/13_opt.xyz
chemml/datasets/data/organic_xyz/14_opt.xyz
chemml/datasets/data/organic_xyz/15_opt.xyz
chemml/datasets/data/organic_xyz/16_opt.xyz
chemml/datasets/data/organic_xyz/17_opt.xyz
chemml/datasets/data/organic_xyz/18_opt.xyz
chemml/datasets/data/organic_xyz/19_opt.xyz
chemml/datasets/data/organic_xyz/1_opt.xyz
chemml/datasets/data/organic_xyz/20_opt.xyz
chemml/datasets/data/organic_xyz/21_opt.xyz
chemml/datasets/data/organic_xyz/22_opt.xyz
chemml/datasets/data/organic_xyz/23_opt.xyz
chemml/datasets/data/organic_xyz/24_opt.xyz
chemml/datasets/data/organic_xyz/25_opt.xyz
chemml/datasets/data/organic_xyz/26_opt.xyz
chemml/datasets/data/organic_xyz/27_opt.xyz
chemml/datasets/data/organic_xyz/28_opt.xyz
chemml/datasets/data/organic_xyz/29_opt.xyz
chemml/datasets/data/organic_xyz/2_opt.xyz
chemml/datasets/data/organic_xyz/30_opt.xyz
chemml/datasets/data/organic_xyz/31_opt.xyz
chemml/datasets/data/organic_xyz/32_opt.xyz
chemml/datasets/data/organic_xyz/33_opt.xyz
chemml/datasets/data/organic_xyz/34_opt.xyz
chemml/datasets/data/organic_xyz/35_opt.xyz
chemml/datasets/data/organic_xyz/36_opt.xyz
chemml/datasets/data/organic_xyz/37_opt.xyz
chemml/datasets/data/organic_xyz/38_opt.xyz
chemml/datasets/data/organic_xyz/39_opt.xyz
chemml/datasets/data/organic_xyz/3_opt.xyz
chemml/datasets/data/organic_xyz/40_opt.xyz
chemml/datasets/data/organic_xyz/41_opt.xyz
chemml/datasets/data/organic_xyz/42_opt.xyz
chemml/datasets/data/organic_xyz/43_opt.xyz
chemml/datasets/data/organic_xyz/44_opt.xyz
chemml/datasets/data/organic_xyz/45_opt.xyz
chemml/datasets/data/organic_xyz/46_opt.xyz
chemml/datasets/data/organic_xyz/47_opt.xyz
chemml/datasets/data/organic_xyz/48_opt.xyz
chemml/datasets/data/organic_xyz/49_opt.xyz
chemml/datasets/data/organic_xyz/4_opt.xyz
chemml/datasets/data/organic_xyz/50_opt.xyz
chemml/datasets/data/organic_xyz/5_opt.xyz
chemml/datasets/data/organic_xyz/6_opt.xyz
chemml/datasets/data/organic_xyz/7_opt.xyz
chemml/datasets/data/organic_xyz/8_opt.xyz
chemml/datasets/data/organic_xyz/9_opt.xyz
chemml/datasets/data/organic_xyz/pol.csv
chemml/datasets/data/test_files/Dragon_script.drs
chemml/datasets/data/test_files/Dragon_script_broken.drs
chemml/datasets/data/test_files/smiles.smi
chemml/datasets/data/test_files/test_missing_values.csv
chemml/datasets/data/test_files/smiles/mol_1.smi
chemml/datasets/data/test_files/smiles/mol_12.smi
chemml/datasets/data/test_files/smiles/mol_2.smi
chemml/initialization/__init__.py
chemml/initialization/initialization.py
chemml/models/__init__.py
chemml/models/keras/__init__.py
chemml/models/keras/graphconvlayers.py
chemml/models/keras/graphconvnetwork.py
chemml/models/keras/mlp.py
chemml/models/keras/transfer.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
chemml/wrapper/__init__.py
chemml/wrapper/base.py
chemml/wrapper/engine.py
chemml/wrapper/interfaces.py
chemml/wrapper/chemml_cml/__init__.py
chemml/wrapper/chemml_cml/chemml_wrapper.py
chemml/wrapper/database/__init__.py
chemml/wrapper/database/chemml_db.py
chemml/wrapper/database/containers.py
chemml/wrapper/database/pandas_db.py
chemml/wrapper/database/sklearn_db.py
chemml/wrapper/metadata/__init__.py
chemml/wrapper/notebook/TSHF.py
chemml/wrapper/notebook/__init__.py
chemml/wrapper/notebook/main.py
chemml/wrapper/notebook/templates.py
chemml/wrapper/notebook/tutorials.py
chemml/wrapper/pandas_pd/__init__.py
chemml/wrapper/pandas_pd/pandas_wrapper.py
chemml/wrapper/preprocessing/__init__.py
chemml/wrapper/preprocessing/miscellaneous.py
chemml/wrapper/sklearn_skl/KFold_wrapper.py
chemml/wrapper/sklearn_skl/KernelRidge_wrapper.py
chemml/wrapper/sklearn_skl/LeaveOneOut.py
chemml/wrapper/sklearn_skl/__init__.py
chemml/wrapper/sklearn_skl/scorer_regression.py
chemml/wrapper/sklearn_skl/sklearn_wrapper.py
chemml/wrapper/sklearn_skl/syntax.py
chemml/wrapper/sklearn_skl/train_test_split_wrapper.py