mol_writer.cc File Reference

#include <core/chemical/sdf/mol_writer.hh>
#include <core/chemical/sdf/mol_util.hh>
#include <core/conformation/Residue.hh>
#include <core/chemical/AtomType.hh>
#include <core/chemical/ResidueType.hh>
#include <core/chemical/MutableResidueType.hh>
#include <core/chemical/ResidueProperties.hh>
#include <utility/string_util.hh>
#include <iomanip>
#include <iostream>
#include <algorithm>
#include <boost/format.hpp>
#include <utility/vector1.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/option.hh>
#include <basic/Tracer.hh>

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

Functions
static basic::Tracer	core::chemical::sdf::tr ("core.chemical.sdf.mol_writer")

Detailed Description

Author

Sam DeLuca

this class outputs a residue in the form of a V3000 molfile, for details of the spec, see http://www.symyx.com/downloads/public/ctfile/ctfile.pdf