Package rdkit :: Package Chem :: Package EState

Package EState

A module for Kier and Hall's EState Descriptors

Unless otherwise noted, all definitions here can be found in:

  L.B. Kier and L.H. Hall _Molecular Structure Description:
  The Electrotopological State"_  Academic Press (1999)

Submodules

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rdkit.Chem.EState.AtomTypes: contains SMARTS definitions and calculators for EState atom types
rdkit.Chem.EState.EState: Basic EState definitions
rdkit.Chem.EState.EState_VSA: Hybrid EState-VSA descriptors (like the MOE VSA descriptors)
rdkit.Chem.EState.Fingerprinter: EState fingerprinting

Variables

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__package__ = 'rdkit.Chem.EState'

Imports: GetPrincipleQuantumNumber, EStateIndices, numpy, BuildPatts, Chem, TypeAtoms, esPatterns, AtomTypes, EState, EState_VSA