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protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions Struct Reference

Aligns ligand using maximum commom substructure (MCS) More...

#include <MCSAligner.hh>

Public Member Functions

 MCSAlignerOptions ()
 

Public Attributes

core::chemical::rdkit::RestypeToRDMolOptions restype_to_rdmol_options
 
bool perturb_rb = false
 
bool perturb_torsion = false
 
core::Real perturb_rb_translation = 2.0
 
core::Real perturb_rb_rotation = 15.0
 
core::Real perturb_torsion_rotation = 15.0
 

Detailed Description

Aligns ligand using maximum commom substructure (MCS)

Performs ligand alignments using MCS bewteen

Constructor & Destructor Documentation

◆ MCSAlignerOptions()

protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::MCSAlignerOptions ( )
inline

Member Data Documentation

◆ perturb_rb

bool protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::perturb_rb = false

◆ perturb_rb_rotation

core::Real protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::perturb_rb_rotation = 15.0

◆ perturb_rb_translation

core::Real protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::perturb_rb_translation = 2.0

◆ perturb_torsion

bool protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::perturb_torsion = false

◆ perturb_torsion_rotation

core::Real protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::perturb_torsion_rotation = 15.0

◆ restype_to_rdmol_options

core::chemical::rdkit::RestypeToRDMolOptions protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::restype_to_rdmol_options

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