mlchem.chem.calculator.descriptors.get_EHT_descriptors

get_EHT_descriptors(mol_input: Mol, conf_id: int = -1) → dict

Calculate quantum chemistry descriptors using Extended Hückel Theory (EHT).

This function computes various quantum chemistry properties for a 3D-embedded molecule using RDKit’s EHT implementation. It includes orbital energies, overlap matrices, and Mulliken charges.

More information: https://dasher.wustl.edu/chem478/reading/extended-huckel-lowe.pdf

Parameters:

• mol_input (rdkit.Chem.rdchem.Mol) – RDKit Mol object with at least one conformer.

• conf_id (int, optional) – Conformer ID to use. Default is -1 (use the first conformer).

Returns:

Dictionary containing quantum chemistry descriptors: - AtomicCharges - Hamiltonian - OrbitalEnergies - OverlapMatrix - ReducedChargeMatrix - ReducedOverlapPopulationMatrix - FermiEnergy - NumElectrons - NumOrbitals - TotalEnergy

Return type:

dict

Raises:

ValueError – If the molecule has no conformers.

Examples

>>> get_EHT_descriptors(mol_with_conformer)