Package rdkit :: Package Chem :: Package EState :: Module EState
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Module EState

source code

Basic EState definitions

Functions [hide private]
 
GetPrincipleQuantumNumber(atNum) source code
 
EStateIndices(mol, force=1)
returns a tuple of EState indices for the molecule
source code
 
MaxEStateIndex(mol, force=1) source code
 
MinEStateIndex(mol, force=1) source code
 
MaxAbsEStateIndex(mol, force=1) source code
 
MinAbsEStateIndex(mol, force=1) source code
Variables [hide private]
  __package__ = 'rdkit.Chem.EState'

Imports: numpy, Chem


Function Details [hide private]

EStateIndices(mol, force=1)

source code 
returns a tuple of EState indices for the molecule

Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)