peppr.pocket_aligned_lrmsd

peppr.pocket_aligned_lrmsd(reference_receptor: AtomArray, reference_ligand: AtomArray, pose_receptor: AtomArray | AtomArrayStack, pose_ligand: AtomArray | AtomArrayStack) → float | ndarray[tuple[int, ...], dtype[floating]]

Compute the pocket-aligned RMSD part of the DockQ score for small molecules.

Parameters:

reference_receptor, reference_ligandAtomArray

The reference receptor and ligand.

pose_receptor, pose_ligandAtomArray

The pose receptor and ligand.

Returns:

float or ndarray, dtype=float

The pocket-aligned RMSD.