is_conformer_identical

openff.nagl.toolkits.openff.is_conformer_identical(molecule: Molecule, reference_conformer: ndarray | Quantity, target_conformer: ndarray | Quantity, atol: float = 1.0e-3) → bool[source]

Determine if two conformers are identical with an RMSD tolerance, allowing for symmetry-equivalent atoms to be permuted.

Parameters:

  • molecule (openff.toolkit.topology.Molecule) – The molecule to compute the RMSD for

  • reference_conformer (np.ndarray or openff.units.unit.Quantity) – The reference conformer to compare to the target conformer. If a numpy array, it is assumed to be in units of angstrom.

  • target_conformer (np.ndarray or openff.units.unit.Quantity) – The target conformer to compare to the reference conformer. If a numpy array, it is assumed to be in units of angstrom.

  • atol (float, default 1.0e-3) – The absolute tolerance to use when comparing the RMSD. This is given in angstrom.

Returns:

is_identical (bool)