OpenFF Recharge documentation

openff-recharge

openff.recharge.utilities.molecule.extract_conformers

openff.recharge.utilities.molecule.extract_conformers(molecule: Molecule) → List[Quantity]

Extracts the conformers of a molecule.

Parameters

molecule – The molecule to extract the conformers from.

Returns

• A list of the extracted conformers [A], where each conformer is a numpy array

• with shape=(n_atoms, 3).