MCSAligner.cc File Reference

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

#include <core/pose/Pose.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/import_pose/import_pose.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/chemical/AtomTypeSet.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/chemical/ElementSet.hh>
#include <core/chemical/MMAtomTypeSet.hh>
#include <core/chemical/orbitals/OrbitalTypeSet.hh>
#include <core/chemical/AtomRefMapping.hh>
#include <core/chemical/ResidueType.hh>
#include <core/chemical/AtomType.hh>
#include <core/chemical/residue_io.hh>
#include <core/chemical/MutableResidueType.fwd.hh>
#include <core/chemical/ResidueGraphTypes.hh>
#include <core/chemical/rdkit/util.hh>
#include <core/chemical/rdkit/RDMolToRestype.hh>
#include <core/chemical/rdkit/RestypeToRDMol.hh>
#include <rdkit/GraphMol/ROMol.h>
#include <rdkit/GraphMol/FileParsers/MolWriters.h>
#include <rdkit/GraphMol/FileParsers/FileParsers.h>
#include <rdkit/GraphMol/MonomerInfo.h>
#include <core/conformation/Residue.hh>
#include <core/conformation/util.hh>
#include <core/id/AtomID.hh>
#include <core/types.hh>
#include <utility/options/FileVectorOption.hh>
#include <basic/options/option.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/keys/OptionKeys.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/Tracer.hh>
#include <numeric/xyzMatrix.hh>
#include <numeric/xyzVector.hh>
#include <numeric/xyz.functions.hh>
#include <numeric/model_quality/rms.hh>
#include <set>
#include <fstream>
#include <string>
#include <ctime>
#include <protocols/ligand_docking/GALigandDock/LigandConformer.fwd.hh>
#include <protocols/ligand_docking/GALigandDock/GridScorer.hh>
#include <protocols/ligand_docking/GALigandDock/MCSAligner.hh>
#include <protocols/ligand_docking/GALigandDock/util.hh>
#include <utility/vector1.hh>

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

Functions
static basic::Tracer	protocols::ligand_docking::ga_ligand_dock::TR ("protocols.ligand_docking.GALigandDock.MCSAligner")

Detailed Description

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

Author

Guangfeng Zhou and Frank DiMaio