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)