RDKit: Canon.h File Reference

| RDKit Open-source cheminformatics and machine learning.

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Classes | Namespaces | Typedefs | Enumerations | Functions | Variables
Canon.h File Reference
`#include <RDGeneral/export.h>`

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
namespace | RDKit
| Std stuff.
namespace | RDKit::Canon

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

## 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
RDKIT_GRAPHMOL_EXPORT 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=nullptr, const std::vector< std::string > *bondSymbols=nullptr, bool doIsomericSmiles=false, bool doRandom=false, bool doChiralInversions=true)
| constructs the canonical traversal order for a molecular fragment
RDKIT_GRAPHMOL_EXPORT bool | RDKit::Canon::chiralAtomNeedsTagInversion (const RDKit::ROMol &mol, const RDKit::Atom *atom, bool isAtomFirst, size_t numClosures)
RDKIT_GRAPHMOL_EXPORT void | RDKit::Canon::canonicalizeEnhancedStereo (ROMol &mol, const std::vector< unsigned int > *atomRanks=nullptr)
| Canonicalizes the atom stereo labels in enhanced stereo groups.

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