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

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)