OpenStructure
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Public Member Functions | |
def | __init__ (self, reference, model, residue_number_alignment=False) |
def | ScoreBS (self, ligand, radius=4.0, lddt_radius=10.0) |
Data Fields | |
chain_mapper | |
ref | |
mdl | |
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 24 of file scoring.py.
def __init__ | ( | self, | |
reference, | |||
model, | |||
residue_number_alignment = False |
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) |
Definition at line 38 of file scoring.py.
def ScoreBS | ( | self, | |
ligand, | |||
radius = 4.0 , |
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lddt_radius = 10.0 |
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) |
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 45 of file scoring.py.
chain_mapper |
Definition at line 40 of file scoring.py.
mdl |
Definition at line 43 of file scoring.py.
ref |
Definition at line 42 of file scoring.py.