RDKit::MolHash Namespace Reference

Enumerations
enum class	HashFunction {   AnonymousGraph = 1 , ElementGraph = 2 , CanonicalSmiles = 3 , MurckoScaffold = 4 ,   ExtendedMurcko = 5 , MolFormula = 6 , AtomBondCounts = 7 , DegreeVector = 8 ,   Mesomer = 9 , HetAtomTautomer = 10 , HetAtomProtomer = 11 , RedoxPair = 12 ,   Regioisomer = 13 , NetCharge = 14 , SmallWorldIndexBR = 15 , SmallWorldIndexBRL = 16 ,   ArthorSubstructureOrder = 17 , HetAtomTautomerv2 , HetAtomProtomerv2 }
enum class	StripType {   AtomStereo = 1 , BondStereo = 2 , Isotope = 4 , AtomMap = 8 ,   Hydrogen = 16 }

Functions
RDKIT_MOLHASH_EXPORT std::string	MolHash (RWMol *mol, HashFunction func, bool useCXSmiles=false, unsigned cxFlagsToSkip=0)
RDKIT_MOLHASH_EXPORT void	Strip (RWMol *mol, unsigned int striptype)
RDKIT_MOLHASH_EXPORT void	SplitMolecule (RWMol *mol, std::vector< RWMol * > &molv)

Enumeration Type Documentation

HashFunction

enum class RDKit::MolHash::HashFunction

strong

Enumerator
AnonymousGraph
ElementGraph
CanonicalSmiles
MurckoScaffold
ExtendedMurcko
MolFormula
AtomBondCounts
DegreeVector
Mesomer
HetAtomTautomer
HetAtomProtomer
RedoxPair
Regioisomer
NetCharge
SmallWorldIndexBR
SmallWorldIndexBRL
ArthorSubstructureOrder
HetAtomTautomerv2
HetAtomProtomerv2	Note that this is under active development and the results may change from one release to the next.

Definition at line 25 of file nmmolhash.h.

StripType

enum class RDKit::MolHash::StripType

strong

Enumerator
AtomStereo
BondStereo
Isotope
AtomMap
Hydrogen

Definition at line 55 of file nmmolhash.h.

Function Documentation

MolHash()

RDKIT_MOLHASH_EXPORT std::string RDKit::MolHash::MolHash	(	RWMol *	mol,
		HashFunction	func,
		bool	useCXSmiles = false,
		unsigned	cxFlagsToSkip = 0 )

References MolHash().

Referenced by MolHash().

SplitMolecule()

RDKIT_MOLHASH_EXPORT void RDKit::MolHash::SplitMolecule	(	RWMol *	mol,
		std::vector< RWMol * > &	molv )

Strip()

RDKIT_MOLHASH_EXPORT void RDKit::MolHash::Strip	(	RWMol *	mol,
		unsigned int	striptype )