Public Member Functions
	__init__ (self, reference, model, residue_number_alignment=False)

	ScoreBS (self, ligand, radius=4.0, lddt_radius=10.0)

Data Fields
	chain_mapper

	ref

	mdl

Detailed Description

Scorer specific for a reference/model pair

Finds best possible binding site representation of reference in model given
LDDT score. Uses :class:`ost.mol.alg.chain_mapping.ChainMapper` to deal with
chain mapping.

:param reference: Reference structure
:type reference: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
:param model: Model structure
:type model: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
:param residue_number_alignment: Passed to ChainMapper constructor
:type residue_number_alignment: :class:`bool`

Definition at line 67 of file scoring.py.

Constructor & Destructor Documentation

◆ init()

__init__	(	self,
		reference,
		model,
		residue_number_alignment = `False`
	)

Definition at line 81 of file scoring.py.

Member Function Documentation

◆ ScoreBS()

ScoreBS	(	self,
		ligand,
		radius = `4.0`,
		lddt_radius = `10.0`
	)

Computes binding site LDDT score given *ligand*. Best possible
binding site representation is selected by LDDT but other scores such as
CA based RMSD and GDT are computed too and returned.

:param ligand: Defines the scored binding site, i.e. provides positions
               to perform proximity search
:type ligand: r'((Residue)|(Chain)|(Entity))((View)|(Handle))'
:param radius: Reference residues with any atom position within *radius*
               of *ligand* consitute the scored binding site
:type radius: :class:`float`
:param lddt_radius: Passed as *inclusion_radius* to
                    :class:`ost.mol.alg.lddt.lDDTScorer`
:type lddt_radius: :class:`float`
:returns: Object of type :class:`ost.mol.alg.chain_mapping.ReprResult`
          containing all atom LDDT score and mapping information.
          None if no representation could be found.

Definition at line 88 of file scoring.py.

Field Documentation

◆ chain_mapper

chain_mapper

Definition at line 83 of file scoring.py.

◆ mdl

mdl

Definition at line 86 of file scoring.py.

◆ ref

ref

Definition at line 85 of file scoring.py.

The documentation for this class was generated from the following file:

build-dev/stage/lib/python3.11/site-packages/ost/mol/alg/scoring.py

Public Member Functions

Data Fields