MCSAligner.hh File Reference

Use RDKit maximum common substructure to align a ligand to a reference ligand. More...

#include <protocols/ligand_docking/GALigandDock/LigandConformer.fwd.hh>
#include <protocols/ligand_docking/GALigandDock/GridScorer.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/chemical/rdkit/RestypeToRDMol.hh>
#include <utility/vector1.hh>
#include <numeric/xyzVector.hh>
#include <core/id/AtomID.hh>

Classes
struct	protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions
	Aligns ligand using maximum commom substructure (MCS) More...
class	protocols::ligand_docking::ga_ligand_dock::MCSAligner

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::vector1< std::pair< core::Size, core::Size > >	protocols::ligand_docking::ga_ligand_dock::SizePairVec
typedef utility::keys::Key4Tuple< core::Size, core::Size, core::Size, core::Size >	protocols::ligand_docking::ga_ligand_dock::DihedralAtomTuple
typedef std::map< utility::keys::Key4Tuple< core::Size, core::Size, core::Size, core::Size >, core::Size >	protocols::ligand_docking::ga_ligand_dock::DihedralAtomTuple2ChiIdxMap
typedef utility::pointer::shared_ptr< MCSAligner >	protocols::ligand_docking::ga_ligand_dock::MCSAlignerOP
typedef utility::pointer::shared_ptr< MCSAligner const >	protocols::ligand_docking::ga_ligand_dock::MCSAlignerCOP

Detailed Description

Use RDKit maximum common substructure to align a ligand to a reference ligand.

Author

Guangfeng Zhou and Frank DiMaio