Library API documentation

ChemML Library API

• Chem module
  • BagofBonds
  • CoulombMatrix
  • Dragon
  • Molecule
  • Mordred
  • PadelDesc
  • RDKDesc
  • RDKitFingerprint
  • XYZ
  • atom_features()
  • bond_features()
  • num_atom_features()
  • num_bond_features()
  • tensorise_molecules()
• Magpie_Python module
  • APEAttributeGenerator
  • APRDFAttributeGenerator
  • ChargeDependentAttributeGenerator
  • ChemicalOrderingAttributeGenerator
  • CompositionEntry
  • CoordinationNumberAttributeGenerator
  • CoulombMatrixAttributeGenerator
  • CrystalStructureEntry
  • EffectiveCoordinationNumberAttributeGenerator
  • ElementFractionAttributeGenerator
  • ElementPairPropertyAttributeGenerator
  • ElementalPropertyAttributeGenerator
  • GCLPAttributeGenerator
  • IonicCompoundProximityAttributeGenerator
  • IonicityAttributeGenerator
  • LatticeSimilarityAttributeGenerator
  • LocalPropertyDifferenceAttributeGenerator
  • LocalPropertyVarianceAttributeGenerator
  • MeredigAttributeGenerator
  • PRDFAttributeGenerator
  • PackingEfficiencyAttributeGenerator
  • StoichiometricAttributeGenerator
  • StructuralHeterogeneityAttributeGenerator
  • ValenceShellAttributeGenerator
  • YangOmegaAttributeGenerator
• Initialization module
  • SaveFile
  • Split
  • XYZreader
• Datasets module
  • load_cep_homo()
  • load_comp_energy()
  • load_crystal_structures()
  • load_organic_density()
  • load_xyz_polarizability()
• Preprocessing module
  • ConstantColumns()
  • GAFSel()
  • MissingValues()
  • Outliers()
  • RemoveCorrFeatures()
  • RemoveInvFeatures()
  • ZScoreFSel()
  • remove_complex_columns()
• Models module
  • MLP
  • NeuralGraphFingerprint
  • NeuralGraphHidden
  • NeuralGraphOutput
  • TransferLearning
• Optimization module
  • ActiveLearning
  • GeneticAlgorithm
• Visualization module
  • ClassificationPlots
  • SavePlot
  • decorator
  • hist
  • scatter2D

Wrapper API documentation

ChemML Wrapper API

• Table of Contents
• Wrapper Reference
  • Input
  • Represent
  • Prepare
  • Model
  • Optimize
  • Visualize