ROMol.h File Reference

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

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

Go to the source code of this file.

Classes
class	RDKit::AtomIterator_< Atom_, Mol_ >
	A general random access iterator. More...
class	RDKit::AromaticAtomIterator_< Atom_, Mol_ >
	Iterate over aromatic atoms, this is bidirectional. More...
class	RDKit::HeteroatomIterator_< Atom_, Mol_ >
	Iterate over heteroatoms, this is bidirectional. More...
class	RDKit::QueryAtomIterator_< Atom_, Mol_ >
	Iterate over atoms matching a query. This is bidirectional. More...
class	RDKit::MatchingAtomIterator_< Atom_, Mol_ >
	Iterate over atoms matching a query function. This is bidirectional. More...
class	RDKit::ROMol
	ROMol is a molecule class that is intended to have a fixed topology. More...

Namespaces
	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: More...
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.