conkit.misc.selector module

Energy function templates for restraint generation

class StructureSelector(contactmap, nprocesses=1)

Bases: object

Structure selection class for assessment by short-, medium- and long-range contact satisfaction

assess(decoys, decoy_format, mode='linear')

Subselect decoys excluding those not satisfying long-distance restraints

Parameters:

• decoys (list, tuple) – A list containing paths to decoy files
• decoy_format (str) – The file format of decoys
• mode (str, optional) – The SubselectionAlgorithm mode to use

Returns:

A bool list to categorize decoy as keeper

Return type:

list

Raises:

ValueError – Unknown subselection mode

compute_precision_by_range(decoys, decoy_format)

Compute restraint precision score by sequence separation range

Parameters:

• decoys (list, tuple) – A list containing paths to decoy files
• decoy_format (str) – The file format of decoys

Returns:

A 2-D tuple containing short-range, medium-range and long-range scores for all decoys

Return type:

tuple