RDKit
Open-source cheminformatics and machine learning.
nmmolhash.h
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1 /*==============================================*/
2 /* Copyright (C) 2019 NextMove Software */
3 /* All rights reserved. */
4 /* */
5 /* This file is part of molhash. */
6 /* */
7 /* The contents are covered by the terms of the */
8 /* BSD license, which is included in the file */
9 /* license.txt. */
10 /*==============================================*/
11 
12 // This file will disappear in a future release; please don't include it
13 // directly. Use MolHash.h instead.
14 
15 #include <RDGeneral/export.h>
16 #ifndef NMS_MOLHASH_H
17 #define NMS_MOLHASH_H
18 
19 #include <string>
20 #include <vector>
21 
22 namespace RDKit {
23 class RWMol;
24 namespace MolHash {
25 enum class RDKIT_MOLHASH_EXPORT HashFunction {
34  Mesomer = 9,
37  RedoxPair = 12,
39  NetCharge = 14,
42  ArthorSubstructureOrder = 17
43 };
44 
45 RDKIT_MOLHASH_EXPORT std::string MolHash(RWMol *mol, enum HashFunction func);
46 
47 enum class RDKIT_MOLHASH_EXPORT StripType {
50  Isotope = 4,
51  AtomMap = 8,
52  Hydrogen = 16
53 };
54 
55 RDKIT_MOLHASH_EXPORT void Strip(RWMol *mol, unsigned int striptype);
56 RDKIT_MOLHASH_EXPORT void SplitMolecule(RWMol *mol, std::vector<RWMol *> &molv);
57 } // namespace MolHash
58 } // namespace RDKit
59 #endif // NMS_MOLHASH_H
AnonymousGraph
AnonymousGraph
Definition: nmmolhash.h:26
RDKit::AtomMap
@ 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
@ 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