peppr.MonomerRMSD

class peppr.MonomerRMSD(threshold: float, ca_only: bool = True)

Compute the root mean squared deviation (RMSD) between each peptide chain in the reference and the pose and take the mean weighted by the number of heavy atoms.

Parameters:

thresholdfloat

The RMSD threshold to use for the good predictions.

ca_onlybool, optional

If True, only consider \(C_{\alpha}\) atoms. Otherwise, consider all heavy atoms.

__init__(threshold: float, ca_only: bool = True) → None

Methods

__init__(threshold[, ca_only])
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