#include <boost/tuple/tuple.hpp>
#include <boost/dynamic_bitset.hpp>

Classes
union	Canon::MolStackUnion
	used to store components in the molecular stack More...
class	Canon::MolStackElem
	these are the actual elements in the molecular stack More...
Namespaces
namespace	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
namespace	Canon
Typedefs
typedef std::vector< MolStackElem >	Canon::MolStack
typedef boost::tuple< int, int, RDKit::Bond * >	Canon::PossibleType
	used to represent possible branches from an atom
Enumerations
enum	Canon::AtomColors { Canon::WHITE_NODE = 0, Canon::GREY_NODE, Canon::BLACK_NODE }
	used in traversals of the molecule More...
enum	Canon::MolStackTypes { Canon::MOL_STACK_ATOM = 0, Canon::MOL_STACK_BOND, Canon::MOL_STACK_RING, Canon::MOL_STACK_BRANCH_OPEN, Canon::MOL_STACK_BRANCH_CLOSE }
	used to indicate types of entries in the molecular stack: More...
Functions
int	Canon::_possibleComp (const PossibleType &arg1, const PossibleType &arg2)
	compare two PossibleTypes
void	Canon::canonicalizeFragment (RDKit::ROMol &mol, int atomIdx, std::vector< AtomColors > &colors, std::vector< int > &ranks, MolStack &molStack, const boost::dynamic_bitset<> bondsInPlay=0, const std::vector< std::string > bondSymbols=0)
	constructs the canonical traversal order for a molecular fragment
Variables
const int	Canon::MAX_NATOMS = 5000
	used in the canonical traversal code
const int	Canon::MAX_CYCLES = 99
	used in the canonical traversal code

Classes

Namespaces