RDKit
Open-source cheminformatics and machine learning.
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 <RDGeneral/RDProps.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.