peppr.RotamerScore

class peppr.RotamerScore(rotamer_scores: list[~peppr.rotamer.ResidueRotamerScore] = <factory>)

Rotamer score for a given protein structure. This class represents the rotamer scores for all residues in a protein structure, including their names, IDs, observed chi angles, rotamer score percentages, and classifications.

It is used to assess the quality of the protein structure based on the rotamer conformations and to identify potential outliers in the rotamer angles.

Attributes:

rotamer_scoreslist[ResidueRotamerScore]

A list of ResidueRotamerScore objects, each representing the rotamer score for a residue in the structure. Each ResidueRotamerScore contains the residue name, residue ID, chain ID, observed chi angles, rotamer score percentage and classification.

References

[1]

http://molprobity.biochem.duke.edu/help/validation_options/summary_table_guide.html

[2]

https://pmc.ncbi.nlm.nih.gov/articles/PMC4983197/

__init__(rotamer_scores: list[~peppr.rotamer.ResidueRotamerScore] = <factory>) → None

Methods

__init__([rotamer_scores])
from_atoms(atom_array)	Create RotamerScore from a protein structure or a stack of structures.

Attributes

rotamer_scores