RDKit
Open-source cheminformatics and machine learning.
nmmolhash.h File Reference
#include <RDGeneral/export.h>
#include <string>
#include <vector>

Go to the source code of this file.

Namespaces

 RDKit
 Std stuff.
 
 RDKit::MolHash
 

Functions

RDKIT_MOLHASH_EXPORT std::string RDKit::MolHash::MolHash (RWMol *mol, enum HashFunction func)
 
RDKIT_MOLHASH_EXPORT void RDKit::MolHash::Strip (RWMol *mol, unsigned int striptype)
 
RDKIT_MOLHASH_EXPORT void RDKit::MolHash::SplitMolecule (RWMol *mol, std::vector< RWMol * > &molv)
 

Variables

 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
 
 AtomStereo = 1
 
 BondStereo = 2
 
 Isotope = 4
 
 AtomMap = 8
 

Variable Documentation

◆ AnonymousGraph

AnonymousGraph = 1

Definition at line 26 of file nmmolhash.h.

◆ AtomBondCounts

AtomBondCounts = 7

Definition at line 32 of file nmmolhash.h.

◆ AtomMap

AtomMap = 8

Definition at line 51 of file nmmolhash.h.

◆ AtomStereo

AtomStereo = 1

Definition at line 48 of file nmmolhash.h.

◆ BondStereo

BondStereo = 2

Definition at line 49 of file nmmolhash.h.

◆ CanonicalSmiles

CanonicalSmiles = 3

Definition at line 28 of file nmmolhash.h.

◆ DegreeVector

DegreeVector = 8

Definition at line 33 of file nmmolhash.h.

◆ ElementGraph

ElementGraph = 2

Definition at line 27 of file nmmolhash.h.

◆ ExtendedMurcko

ExtendedMurcko = 5

Definition at line 30 of file nmmolhash.h.

◆ HetAtomProtomer

HetAtomProtomer = 11

Definition at line 36 of file nmmolhash.h.

◆ HetAtomTautomer

HetAtomTautomer = 10

Definition at line 35 of file nmmolhash.h.

◆ Isotope

Isotope = 4

Definition at line 50 of file nmmolhash.h.

◆ Mesomer

Mesomer = 9

Definition at line 34 of file nmmolhash.h.

◆ MolFormula

MolFormula = 6

Definition at line 31 of file nmmolhash.h.

◆ MurckoScaffold

MurckoScaffold = 4

Definition at line 29 of file nmmolhash.h.

◆ NetCharge

NetCharge = 14

Definition at line 39 of file nmmolhash.h.

◆ RedoxPair

RedoxPair = 12

Definition at line 37 of file nmmolhash.h.

◆ Regioisomer

Regioisomer = 13

Definition at line 38 of file nmmolhash.h.

◆ SmallWorldIndexBR

SmallWorldIndexBR = 15

Definition at line 40 of file nmmolhash.h.

◆ SmallWorldIndexBRL

SmallWorldIndexBRL = 16

Definition at line 41 of file nmmolhash.h.