Wrapper Reference

Input

• ConvertFile
• PyScript
• XYZreader
• load_cep_homo
• load_comp_energy
• load_crystal_structures
• load_organic_density
• load_xyz_polarizability
• read_excel
• read_table

Represent

• APEAttributeGenerator
• APRDFAttributeGenerator
• BagofBonds
• ChargeDependentAttributeGenerator
• ChemicalOrderingAttributeGenerator
• CompositionEntry
• CoordinationNumberAttributeGenerator
• CoulombMatrix
• CoulombMatrixAttributeGenerator
• CrystalStructureEntry
• DistanceMatrix
• Dragon
• EffectiveCoordinationNumberAttributeGenerator
• ElementFractionAttributeGenerator
• ElementPairPropertyAttributeGenerator
• ElementalPropertyAttributeGenerator
• GCLPAttributeGenerator
• IonicCompoundProximityAttributeGenerator
• IonicityAttributeGenerator
• LatticeSimilarityAttributeGenerator
• LocalPropertyDifferenceAttributeGenerator
• LocalPropertyVarianceAttributeGenerator
• MeredigAttributeGenerator
• PRDFAttributeGenerator
• PackingEfficiencyAttributeGenerator
• RDKitFingerprint
• StoichiometricAttributeGenerator
• StructuralHeterogeneityAttributeGenerator
• ValenceShellAttributeGenerator
• YangOmegaAttributeGenerator

Prepare

• ConstantColumns
• MissingValues
• Outliers
• Split
• Binarizer
• Imputer
• KFold
• KernelPCA
• LeaveOneOut
• MaxAbsScaler
• MinMaxScaler
• Normalizer
• OneHotEncoder
• PCA
• PolynomialFeatures
• RobustScaler
• ShuffleSplit
• StandardScaler
• StratifiedShuffleSplit
• train_test_split
• concat

Model

• MLP
• MLP_sklearn
• ARDRegression
• BayesianRidge
• ElasticNet
• KernelRidge
• Lars
• Lasso
• LassoLars
• LinearRegression
• LinearSVR
• LogisticRegression
• MLPRegressor
• MultiTaskElasticNet
• MultiTaskLasso
• NuSVR
• Ridge
• SGDRegressor
• SVR

Optimize

• GridSearchCV
• cross_val_predict
• cross_val_score
• evaluate_regression
• learning_curve
• scorer_regression
• corr

Visualize

• decorator
• hist
• scatter2D
• plot