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

• reference ligand pose
• ligand to dock

Constructor & Destructor Documentation

MCSAlignerOptions()

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

inline

References core::chemical::rdkit::RestypeToRDMolOptions::aro2double, core::chemical::rdkit::RestypeToRDMolOptions::keep_hydro, core::chemical::rdkit::RestypeToRDMolOptions::neutralize, core::chemical::rdkit::RestypeToRDMolOptions::noImplicitHs, restype_to_rdmol_options, core::chemical::rdkit::RestypeToRDMolOptions::sanitize, and core::chemical::rdkit::RestypeToRDMolOptions::skipHs.

Member Data Documentation

perturb_rb

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

Referenced by protocols::ligand_docking::ga_ligand_dock::MCSAligner::apply(), and protocols::ligand_docking::ga_ligand_dock::GALigandDock::load_template_pool().

perturb_rb_rotation

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

Referenced by protocols::ligand_docking::ga_ligand_dock::MCSAligner::apply().

perturb_rb_translation

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

Referenced by protocols::ligand_docking::ga_ligand_dock::MCSAligner::apply().

perturb_torsion

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

Referenced by protocols::ligand_docking::ga_ligand_dock::MCSAligner::apply(), and protocols::ligand_docking::ga_ligand_dock::GALigandDock::load_template_pool().

perturb_torsion_rotation

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

Referenced by protocols::ligand_docking::ga_ligand_dock::MCSAligner::apply().

restype_to_rdmol_options

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

Referenced by protocols::ligand_docking::ga_ligand_dock::MCSAligner::apply(), and MCSAlignerOptions().

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

• src/protocols/ligand_docking/GALigandDock/MCSAligner.hh