nmmolhash.h
Go to the documentation of this file.
/*==============================================*/
/* Copyright (C) 2019 NextMove Software */
/* All rights reserved. */
/* */
/* This file is part of molhash. */
/* */
/* The contents are covered by the terms of the */
/* BSD license, which is included in the file */
/* license.txt. */
/*==============================================*/
// This file will disappear in a future release; please don't include it
// directly. Use MolHash.h instead.
#include <RDGeneral/export.h>
#ifndef NMS_MOLHASH_H
#define NMS_MOLHASH_H
#include <string>
#include <vector>
namespace RDKit {
class RWMol;
namespace MolHash {
enum class RDKIT_MOLHASH_EXPORT 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
};
RDKIT_MOLHASH_EXPORT std::string MolHash(RWMol *mol, enum HashFunction func);
enum class RDKIT_MOLHASH_EXPORT StripType {
AtomStereo = 1,
BondStereo = 2,
Isotope = 4,
AtomMap = 8,
Hydrogen = 16
};
RDKIT_MOLHASH_EXPORT void Strip(RWMol *mol, unsigned int striptype);
RDKIT_MOLHASH_EXPORT void SplitMolecule(RWMol *mol, std::vector<RWMol *> &molv);
} // namespace MolHash
} // namespace RDKit
#endif // NMS_MOLHASH_H
AnonymousGraph
AnonymousGraph
Definition: nmmolhash.h:26
RDKit::AtomMap
Definition: RGroupDecomp.h:45
MolFormula
MolFormula
Definition: nmmolhash.h:31
CanonicalSmiles
CanonicalSmiles
Definition: nmmolhash.h:28
ExtendedMurcko
ExtendedMurcko
Definition: nmmolhash.h:30
RDKit::MolHash::SplitMolecule
RDKIT_MOLHASH_EXPORT void SplitMolecule(RWMol *mol, std::vector< RWMol * > &molv)
ElementGraph
ElementGraph
Definition: nmmolhash.h:27
AtomStereo
AtomStereo
Definition: nmmolhash.h:48
RDKIT_MOLHASH_EXPORT
#define RDKIT_MOLHASH_EXPORT
Definition: export.h:411
Mesomer
Mesomer
Definition: nmmolhash.h:34
DegreeVector
DegreeVector
Definition: nmmolhash.h:33
RDKit::MolHash::Strip
RDKIT_MOLHASH_EXPORT void Strip(RWMol *mol, unsigned int striptype)
SmallWorldIndexBRL
SmallWorldIndexBRL
Definition: nmmolhash.h:41
NetCharge
NetCharge
Definition: nmmolhash.h:39
BondStereo
BondStereo
Definition: nmmolhash.h:49
SmallWorldIndexBR
SmallWorldIndexBR
Definition: nmmolhash.h:40
MurckoScaffold
MurckoScaffold
Definition: nmmolhash.h:29
AtomBondCounts
AtomBondCounts
Definition: nmmolhash.h:32
RDKit::Isotope
Definition: RGroupDecomp.h:46
RDKit
Std stuff.
Definition: Atom.h:30
HetAtomProtomer
HetAtomProtomer
Definition: nmmolhash.h:36
Regioisomer
Regioisomer
Definition: nmmolhash.h:38
RedoxPair
RedoxPair
Definition: nmmolhash.h:37
RDKit::MolHash::MolHash
RDKIT_MOLHASH_EXPORT std::string MolHash(RWMol *mol, enum HashFunction func)
HetAtomTautomer
HetAtomTautomer
Definition: nmmolhash.h:35
export.h