Canon.h File Reference

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

Go to the source code of this file.

Classes
union	RDKit::Canon::MolStackUnion
	used to store components in the molecular stack More...
class	RDKit::Canon::MolStackElem
	these are the actual elements in the molecular stack More...

Namespaces
	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
	RDKit::Canon

Typedefs
typedef std::vector< MolStackElem >	RDKit::Canon::MolStack
typedef boost::tuple< int, int, Bond * >	RDKit::Canon::PossibleType
	used to represent possible branches from an atom More...

Enumerations
enum	RDKit::Canon::AtomColors { RDKit::Canon::WHITE_NODE = 0, RDKit::Canon::GREY_NODE, RDKit::Canon::BLACK_NODE }
	used in traversals of the molecule More...
enum	RDKit::Canon::MolStackTypes {   RDKit::Canon::MOL_STACK_ATOM = 0, RDKit::Canon::MOL_STACK_BOND, RDKit::Canon::MOL_STACK_RING, RDKit::Canon::MOL_STACK_BRANCH_OPEN,   RDKit::Canon::MOL_STACK_BRANCH_CLOSE }
	used to indicate types of entries in the molecular stack: More...

Functions
void	RDKit::Canon::canonicalizeFragment (ROMol &mol, int atomIdx, std::vector< AtomColors > &colors, const std::vector< unsigned int > &ranks, MolStack &molStack, const boost::dynamic_bitset<> *bondsInPlay=0, const std::vector< std::string > *bondSymbols=0, bool doIsomericSmiles=false)
	constructs the canonical traversal order for a molecular fragment More...

Variables
const int	RDKit::Canon::MAX_NATOMS = 5000
	used in the canonical traversal code More...
const int	RDKit::Canon::MAX_CYCLES = 1000
	used in the canonical traversal code More...
const int	RDKit::Canon::MAX_BONDTYPE = 32
	used in the canonical traversal code More...