Canon.h File Reference

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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 std::pair< int, std::pair< 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
PossibleType	Canon::makePossible (int rank, int atomIdx, RDKit::Bond *bond)
	returns a PossibleType
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)
	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