![]() |
RDKit
Open-source cheminformatics and machine learning.
|
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 <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 |
Defines the primary molecule class ROMol
as well as associated typedefs.
Definition in file ROMol.h.