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
- ARGUMENTS:
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]])