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)¶