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, 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.