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Classes | Namespaces | Typedefs
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::Sizeprotocols::ligand_docking::ga_ligand_dock::DihedralAtomTuple
 
typedef std::map< utility::keys::Key4Tuple< core::Size, core::Size, core::Size, core::Size >, core::Sizeprotocols::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