peppr.irmsd

peppr.irmsd(reference_receptor: AtomArray, reference_ligand: AtomArray, pose_receptor: AtomArray | AtomArrayStack, pose_ligand: AtomArray | AtomArrayStack, as_peptide: bool = False) → float | ndarray[tuple[Any, ...], dtype[floating]]

Compute the interface RMSD part of the DockQ score.

Parameters:

reference_receptor, reference_ligandAtomArray

The reference receptor and ligand.

pose_receptor, pose_ligandAtomArray or AtomArrayStack

The pose receptor and ligand.

as_peptidebool

If set to true, the chains are treated as CAPRI peptides.

Returns:

float or ndarray, dtype=float

The interface RMSD.