DrugDesignMover.cc File Reference

MonteCarlo protocol to design drugs in a protein context. More...

#include <protocols/drug_design/DrugDesignMover.hh>
#include <protocols/drug_design/DrugDesignMoverCreator.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/chemistries/Chemistry.hh>
#include <protocols/drug_design/util.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/pose/util.hh>
#include <core/chemical/PoseResidueTypeSet.hh>
#include <core/chemical/sdf/mol_writer.hh>
#include <core/chemical/AtomRefMapping.hh>
#include <core/chemical/icoor_support.hh>
#include <core/chemical/rdkit/RestypeToRDMol.hh>
#include <rdkit/GraphMol/SmilesParse/SmilesWrite.h>
#include <protocols/filters/Filter.hh>
#include <protocols/moves/MonteCarlo.hh>
#include <protocols/rosetta_scripts/util.hh>
#include <core/conformation/ResidueFactory.hh>
#include <core/conformation/Residue.hh>
#include <core/conformation/Atom.hh>
#include <basic/datacache/DataMap.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/Tracer.hh>
#include <numeric/random/random.hh>
#include <numeric/random/WeightedSampler.hh>
#include <utility/string_util.hh>
#include <utility/tag/Tag.hh>
#include <utility/numbers.hh>
#include <utility/tag/XMLSchemaGeneration.hh>
#include <protocols/moves/mover_schemas.hh>
#include <protocols/jd2/JobDistributor.hh>
#include <utility/io/ozstream.hh>
#include <string>
#include <sys/stat.h>
#include <iostream>
#include <fstream>

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

Functions
static basic::Tracer	protocols::drug_design::TR ("protocols.drug_design.DrugDesignMover")
void	protocols::drug_design::replace_residue_type_with_mask (core::pose::Pose &pose, core::Size seqpos, core::chemical::ResidueType const &new_rsd_type, utility::vector1< bool > const &mask)
	Replace residues using only those atoms which are true in mask. More...

Detailed Description

MonteCarlo protocol to design drugs in a protein context.

Author

Rocco Moretti (rmore.nosp@m.ttia.nosp@m.se@gm.nosp@m.ail..nosp@m.com)

Yidan Tang (yidan.nosp@m..tan.nosp@m.g@van.nosp@m.derb.nosp@m.ilt.e.nosp@m.du)