peppr.fnat

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

Compute the fnat and fnonnat 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:

fnatfloat or ndarray, dtype=float

The percentage of reference contacts that are also found in the pose.

fnonnatfloat or ndarray, dtype=float

The percentage of pose contacts that are not found in the reference structure.