peppr.LDDTPPIScore

class peppr.LDDTPPIScore

Compute the the lDDT for protein-protein interactions, i.e. all intra-chain contacts are not included.

evaluate(reference: AtomArray, pose: AtomArray) → float

Apply this metric on the given predicted pose with respect to the given reference.

ABSTRACT: Must be overridden by subclasses.

Parameters:

referenceAtomArray, shape=(n,)

The reference structure of the system. Each separate instance/molecule must have a distinct chain_id.

poseAtomArray, shape=(n,)

The predicted pose. Must have the same length and atom order as the reference.

Returns:

float

The metric computed for each pose. NaN, if the structure is not suitable for this metric.

Notes

Missing atoms in either the reference or the pose can be identified with NaN values.

smaller_is_better() → bool

Whether as smaller value of this metric is considered a better prediction.

ABSTRACT: Must be overridden by subclasses.

Returns:

bool

If true, a smaller value of this metric is considered a better prediction. Otherwise, a larger value is considered a better prediction.