RDCode: Canon.h File Reference

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# Canon.h File Reference

Go to the source code of this file.

## Namespaces
namespace | RDKit
namespace | Canon
## 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...
## 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 = 1000
| used in the canonical traversal code
const int | Canon::MAX_CYCLES = 50
| used in the canonical traversal code