QCChargeGenerator

class openff.recharge.charges.qc.QCChargeGenerator[source]

Bases: object

A class which will compute the partial charges of a molecule from a quantum chemical calculation.

Methods

__init__()

generate(molecule, conformers, settings)

Generates the averaged partial charges from multiple conformers of a specified molecule.
__init__()
classmethod generate(molecule: Molecule, conformers: List[Quantity], settings: QCChargeSettings) → ndarray[source]

Generates the averaged partial charges from multiple conformers of a specified molecule.

Notes

  • Virtual sites will be assigned a partial charge of 0.0 e.

Parameters

  • molecule – The molecule to compute the partial charges for.

  • conformers – The conformers to use in the partial charge calculations where each conformer should have a shape=(n_atoms + n_vsites, 3).

  • settings – The settings to use in the charge generation.

Return type

The computed partial charges.

classmethod generate(molecule: Molecule, conformers: List[Quantity], settings: QCChargeSettings) → ndarray[source]

Generates the averaged partial charges from multiple conformers of a specified molecule.

Notes

  • Virtual sites will be assigned a partial charge of 0.0 e.

Parameters

  • molecule – The molecule to compute the partial charges for.

  • conformers – The conformers to use in the partial charge calculations where each conformer should have a shape=(n_atoms + n_vsites, 3).

  • settings – The settings to use in the charge generation.

Return type

The computed partial charges.