rdkit.Chem.rdEHTTools module

Module containing interface to the YAeHMOP extended Hueckel library. Please note that this interface should still be considered experimental and may change from one release to the next.

class rdkit.Chem.rdEHTTools.EHTResults

Bases: instance

Raises an exception This class cannot be instantiated from Python

GetAtomicCharges((EHTResults)self) → object :

returns the calculated atomic charges

C++ signature :

_object* GetAtomicCharges(RDKit::EHTTools::EHTResults {lvalue})

GetHamiltonian((EHTResults)self) → object :

returns the symmetric Hamiltonian matrix

C++ signature :

_object* GetHamiltonian(RDKit::EHTTools::EHTResults {lvalue})

GetOrbitalEnergies((EHTResults)self) → object :

returns the energies of the molecular orbitals as a vector

C++ signature :

_object* GetOrbitalEnergies(RDKit::EHTTools::EHTResults {lvalue})

GetOverlapMatrix((EHTResults)self) → object :

returns the symmetric overlap matrix

C++ signature :

_object* GetOverlapMatrix(RDKit::EHTTools::EHTResults {lvalue})

GetReducedChargeMatrix((EHTResults)self) → object :

returns the reduced charge matrix

C++ signature :

_object* GetReducedChargeMatrix(RDKit::EHTTools::EHTResults {lvalue})

GetReducedOverlapPopulationMatrix((EHTResults)self) → object :

returns the reduced overlap population matrix

C++ signature :

_object* GetReducedOverlapPopulationMatrix(RDKit::EHTTools::EHTResults {lvalue})

property fermiEnergy
property numElectrons
property numOrbitals
property totalEnergy
rdkit.Chem.rdEHTTools.RunMol((Mol)mol[, (int)confId=-1[, (bool)keepOverlapAndHamiltonianMatrices=False]]) → tuple :

Runs an extended Hueckel calculation for a molecule. The molecule should have at least one conformation

Parameters:

  • mol (-) – molecule to use

  • confId (-) – (optional) conformation to use

  • keepOverlapAndHamiltonianMatrices (-) – (optional) triggers storing the overlap and hamiltonian matrices in the EHTResults object

RETURNS: a 2-tuple:

  • a boolean indicating whether or not the calculation succeeded

  • an EHTResults object with the results

C++ signature :

boost::python::tuple RunMol(RDKit::ROMol [,int=-1 [,bool=False]])