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 HashFunction {
26  AnonymousGraph = 1,
27  ElementGraph = 2,
28  CanonicalSmiles = 3,
29  MurckoScaffold = 4,
30  ExtendedMurcko = 5,
31  MolFormula = 6,
32  AtomBondCounts = 7,
33  DegreeVector = 8,
34  Mesomer = 9,
35  HetAtomTautomer = 10,
36  HetAtomProtomer = 11,
37  RedoxPair = 12,
38  Regioisomer = 13,
39  NetCharge = 14,
40  SmallWorldIndexBR = 15,
41  SmallWorldIndexBRL = 16,
44  18, //! Note that this is under active development and the results may
45  //! change from one release to the next.
46 };
47 
49  bool useCXSmiles = false,
50  unsigned cxFlagsToSkip = 0);
51 
52 enum class StripType {
53  AtomStereo = 1,
54  BondStereo = 2,
55  Isotope = 4,
56  AtomMap = 8,
57  Hydrogen = 16
58 };
59 
60 RDKIT_MOLHASH_EXPORT void Strip(RWMol *mol, unsigned int striptype);
61 RDKIT_MOLHASH_EXPORT void SplitMolecule(RWMol *mol, std::vector<RWMol *> &molv);
62 } // namespace MolHash
63 } // namespace RDKit
64 #endif // NMS_MOLHASH_H
RWMol is a molecule class that is intended to be edited.
Definition: RWMol.h:32
#define RDKIT_MOLHASH_EXPORT
Definition: export.h:305
RDKIT_MOLHASH_EXPORT std::string MolHash(RWMol *mol, HashFunction func, bool useCXSmiles=false, unsigned cxFlagsToSkip=0)
RDKIT_MOLHASH_EXPORT void SplitMolecule(RWMol *mol, std::vector< RWMol * > &molv)
RDKIT_MOLHASH_EXPORT void Strip(RWMol *mol, unsigned int striptype)
Std stuff.
Definition: Abbreviations.h:19