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.
- classmethod generate(molecule: Molecule, conformers: list[pint.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[pint.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.