peppr.DockQ

class peppr.DockQ(fnat: float | ndarray[tuple[int, ...], dtype[floating]], fnonnat: float | ndarray[tuple[int, ...], dtype[floating]], irmsd: float | ndarray[tuple[int, ...], dtype[floating]], lrmsd: float | ndarray[tuple[int, ...], dtype[floating]], pose_receptor_index: int | None = None, pose_ligand_index: int | None = None, reference_receptor_index: int | None = None, reference_ligand_index: int | None = None)

Result of a DockQ calculation.

If multiple poses were used to calculate DockQ, the attributes are arrays.

Attributes:

fnatfloat or ndarray, dtype=float

The fraction of reference contacts found in the pose relative to the total number of reference contacts.

fnonnatfloat or ndarray, dtype=float

The fraction of non-reference contacts found in the pose relative to the total number of pose contacts.

irmsdfloat or ndarray, dtype=float

The interface RMSD.

lrmsdfloat or ndarray, dtype=float

The ligand RMSD.

scorefloat or ndarray, dtype=float

The DockQ score.

n_posesint or None

The number of poses for which the DockQ was calculated. None, if the DockQ was calculated for an AtomArray.

pose_receptor_index, pose_ligand_index, reference_receptor_index, reference_ligand_indexint or None

The indices of the pose and reference chain that were included for DockQ computation. Only set, if called from global_dockq().

__init__(fnat: float | ndarray[tuple[int, ...], dtype[floating]], fnonnat: float | ndarray[tuple[int, ...], dtype[floating]], irmsd: float | ndarray[tuple[int, ...], dtype[floating]], lrmsd: float | ndarray[tuple[int, ...], dtype[floating]], pose_receptor_index: int | None = None, pose_ligand_index: int | None = None, reference_receptor_index: int | None = None, reference_ligand_index: int | None = None) → None

Methods

__init__(fnat, fnonnat, irmsd, lrmsd[, ...])
for_pose(pose_index)	Get the DockQ results for a specific pose index.

Attributes

pose_ligand_index
pose_receptor_index
reference_ligand_index
reference_receptor_index
fnat
fnonnat
irmsd
lrmsd
score
n_poses