peppr.LDDTPLIScore#

class peppr.LDDTPLIScore[source]#

Compute the CASP LDDT-PLI score, i.e. the lDDT for protein-ligand interactions as defined by [1].

References

[1]

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.