RDKit
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nmmolhash.h
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/*==============================================*/
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/* Copyright (C) 2019 NextMove Software */
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/* All rights reserved. */
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/* */
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/* This file is part of molhash. */
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/* */
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/* The contents are covered by the terms of the */
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/* BSD license, which is included in the file */
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/* license.txt. */
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/*==============================================*/
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// This file will disappear in a future release; please don't include it
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// directly. Use MolHash.h instead.
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#include <
RDGeneral/export.h
>
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#ifndef NMS_MOLHASH_H
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#define NMS_MOLHASH_H
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#include <string>
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#include <vector>
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namespace
RDKit
{
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class
RWMol;
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namespace
MolHash
{
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enum class
RDKIT_MOLHASH_EXPORT
HashFunction {
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AnonymousGraph
= 1,
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ElementGraph
= 2,
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CanonicalSmiles
= 3,
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MurckoScaffold
= 4,
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ExtendedMurcko
= 5,
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MolFormula
= 6,
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AtomBondCounts
= 7,
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DegreeVector
= 8,
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Mesomer
= 9,
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HetAtomTautomer
= 10,
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HetAtomProtomer
= 11,
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RedoxPair
= 12,
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Regioisomer
= 13,
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NetCharge
= 14,
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SmallWorldIndexBR
= 15,
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SmallWorldIndexBRL
= 16,
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ArthorSubstructureOrder = 17
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};
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RDKIT_MOLHASH_EXPORT
std::string
MolHash
(RWMol *mol,
enum
HashFunction func);
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enum class
RDKIT_MOLHASH_EXPORT
StripType {
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AtomStereo
= 1,
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BondStereo
= 2,
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Isotope
= 4,
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AtomMap
= 8,
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Hydrogen = 16
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};
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RDKIT_MOLHASH_EXPORT
void
Strip
(RWMol *mol,
unsigned
int
striptype);
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RDKIT_MOLHASH_EXPORT
void
SplitMolecule
(RWMol *mol, std::vector<RWMol *> &molv);
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}
// namespace MolHash
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}
// namespace RDKit
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#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
GraphMol
MolHash
nmmolhash.h
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