rdkit.Chem.EState.EState module — The RDKit 2016.09.1 documentation

# rdkit.Chem.EState.EState module

Basic EState definitions

`rdkit.Chem.EState.EState.` `EStateIndices`(mol, force=True)

  returns a tuple of EState indices for the molecule

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

`rdkit.Chem.EState.EState.` `GetPrincipleQuantumNumber`(atNum)

  Get principal quantum number for atom number

`rdkit.Chem.EState.EState.` `MaxAbsEStateIndex`(mol, force=1)

`rdkit.Chem.EState.EState.` `MaxEStateIndex`(mol, force=1)

`rdkit.Chem.EState.EState.` `MinAbsEStateIndex`(mol, force=1)

`rdkit.Chem.EState.EState.` `MinEStateIndex`(mol, force=1)