RDKit
Open-source cheminformatics and machine learning.
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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
}
 
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

Enumerator
AnonymousGraph 
ElementGraph 
CanonicalSmiles 
MurckoScaffold 
ExtendedMurcko 
MolFormula 
AtomBondCounts 
DegreeVector 
Mesomer 
HetAtomTautomer 
HetAtomProtomer 
RedoxPair 
Regioisomer 
NetCharge 
SmallWorldIndexBR 
SmallWorldIndexBRL 
ArthorSubstructureOrder 
HetAtomTautomerv2 

Definition at line 25 of file nmmolhash.h.

◆ StripType

Enumerator
AtomStereo 
BondStereo 
Isotope 
AtomMap 
Hydrogen 

Definition at line 52 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 
)