rdkit.Chem.EState.EState

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)