ConformerGenerator

class openff.recharge.conformers.ConformerGenerator[source]

Bases: object

A class to generate a set of conformers for a molecule according to a specified set of settings.

Methods

__init__()

generate(molecule, settings)

Generates a set of conformers for a given molecule.
__init__()
classmethod generate(molecule: Molecule, settings: ConformerSettings) → List[Quantity][source]

Generates a set of conformers for a given molecule.

Notes

  • All operations are performed on a copy of the original molecule so that it

will not be mutated by this function.

Parameters

  • molecule – The molecule to generate conformers for.

  • settings – The settings to generate the conformers according to.

classmethod generate(molecule: Molecule, settings: ConformerSettings) → List[Quantity][source]

Generates a set of conformers for a given molecule.

Notes

  • All operations are performed on a copy of the original molecule so that it

will not be mutated by this function.

Parameters

  • molecule – The molecule to generate conformers for.

  • settings – The settings to generate the conformers according to.