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LigandAligner.hh File Reference

Align a ligand to a reference ligand or an inferred reference ligand. More...

#include <protocols/ligand_docking/GALigandDock/LigandConformer.hh>
#include <protocols/ligand_docking/GALigandDock/GridScorer.hh>
#include <core/types.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/scoring/func/SumFunc.hh>
#include <core/scoring/func/TopOutFunc.hh>
#include <core/scoring/func/ConstantFunc.hh>
#include <core/scoring/constraints/CoordinateConstraint.hh>
#include <core/scoring/constraints/ConstraintSet.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/Energies.hh>
#include <protocols/moves/Mover.hh>
#include <utility/vector1.hh>
#include <numeric/xyzVector.hh>
#include <utility/excn/Exceptions.hh>

Classes

class  protocols::ligand_docking::ga_ligand_dock::AtomProperties
 the atom properties important in constraint generation More...
 
class  protocols::ligand_docking::ga_ligand_dock::Pharmacophore
 Pharmacophore (aka binding-motif) definition. More...
 
class  protocols::ligand_docking::ga_ligand_dock::ConstraintInfo
 Constraint information about AtomProperties and/or Pharmacophores. More...
 
class  protocols::ligand_docking::ga_ligand_dock::LigandAligner
 Aligns ligand using defined constraint information. More...
 

Namespaces

 protocols
 The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
 
 protocols::ligand_docking
 
 protocols::ligand_docking::ga_ligand_dock
 

Typedefs

typedef
utility::pointer::shared_ptr
< LigandAligner > 
protocols::ligand_docking::ga_ligand_dock::LigandAlignerOP
 
typedef
utility::pointer::shared_ptr
< LigandAligner const > 
protocols::ligand_docking::ga_ligand_dock::LigandAlignerCOP
 

Detailed Description

Align a ligand to a reference ligand or an inferred reference ligand.

Author
Hahnbeom Park and Frank DiMaio