peppr.ChiralityViolations

class peppr.ChiralityViolations

Check for differences in the chirality of the reference and pose.

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

Returns the fraction of chiral centers that have a different chirality in the reference as compared to the pose.

Parameters:

referenceAtomArray

The reference structure of the system.

poseAtomArray

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

Returns:

float

The fraction of chiral centers that have a different chirality in the reference as compared to the pose.

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.