RestypeToRDMol.cc File Reference

This class takes a residuetype from Rosetta and converts it into a RDKit RWMol object. More...

#include <core/chemical/rdkit/RestypeToRDMol.hh>
#include <core/chemical/rdkit/util.hh>
#include <core/chemical/MutableResidueType.hh>
#include <core/chemical/ResidueGraphTypes.hh>
#include <core/chemical/Bond.hh>
#include <utility/numbers.hh>
#include <utility/exit.hh>
#include <basic/Tracer.hh>
#include <rdkit/GraphMol/RWMol.h>
#include <rdkit/GraphMol/Atom.h>
#include <rdkit/GraphMol/MonomerInfo.h>
#include <rdkit/GraphMol/Bond.h>
#include <rdkit/GraphMol/Conformer.h>
#include <rdkit/GraphMol/MolOps.h>
#include <rdkit/GraphMol/AtomIterators.h>
#include <rdkit/GraphMol/SanitException.h>
#include <rdkit/GraphMol/PeriodicTable.h>
#include <rdkit/Geometry/point.h>
#include <rdkit/GraphMol/SmilesParse/SmilesWrite.h>
#include <rdkit/GraphMol/SmilesParse/SmilesParse.h>
#include <rdkit/GraphMol/ChemReactions/Reaction.h>
#include <rdkit/GraphMol/ChemReactions/ReactionParser.h>

Namespaces
	core
	A class for reading in the atom type properties.
	core::chemical
	core::chemical::rdkit

Functions
static basic::Tracer	core::chemical::rdkit::TR ("core.chemical.rdkit.RestypeToRDMol")

Detailed Description

This class takes a residuetype from Rosetta and converts it into a RDKit RWMol object.

Author

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