ROMol.h File Reference

Defines the primary molecule class ROMol as well as associated typedefs. More...

#include <utility>
#include <map>
#include <boost/graph/adjacency_list.hpp>
#include <boost/smart_ptr.hpp>
#include "Atom.h"
#include "Bond.h"
#include "Conformer.h"

Go to the source code of this file.

Classes
class	RDKit::ROMol
	ROMol is a molecule class that is intended to have a fixed topology. More...
Namespaces
namespace	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
Typedefs
typedef boost::shared_ptr< Bond >	RDKit::BOND_SPTR
typedef boost::adjacency_list < boost::vecS, boost::vecS, boost::undirectedS, ATOM_SPTR, BOND_SPTR >	RDKit::MolGraph
	This is the BGL type used to store the topology:
typedef std::vector< ROMol >	RDKit::MOL_VECT
typedef std::vector< ROMol * >	RDKit::MOL_PTR_VECT
typedef MOL_PTR_VECT::const_iterator	RDKit::MOL_PTR_VECT_CI
typedef MOL_PTR_VECT::iterator	RDKit::MOL_PTR_VECT_I
Variables
const int	RDKit::ci_RIGHTMOST_ATOM
const int	RDKit::ci_LEADING_BOND
const int	RDKit::ci_ATOM_HOLDER

---

Detailed Description

Defines the primary molecule class ROMol as well as associated typedefs.

Definition in file ROMol.h.