peppr.LigandRMSD#

class peppr.LigandRMSD[source]#

Compute the Ligand RMSD for the given protein complex as defined in [1]. The score is first separately computed for all pairs of chains that are in contact, and the averaged. If the reference doesn’t contain any chains in contact, NaN is returned.

References

__init__() → None#

Methods

__init__()

evaluate(reference, pose)

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

smaller_is_better()

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

Attributes

name

thresholds