RDKit
Open-source cheminformatics and machine learning.
nmmolhash.h
Go to the documentation of this file.
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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
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,
HashFunction
func,
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bool
useCXSmiles =
false
);
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enum class
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
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition:
RWMol.h:32
export.h
RDKIT_MOLHASH_EXPORT
#define RDKIT_MOLHASH_EXPORT
Definition:
export.h:305
RDKit::MolHash::HashFunction
HashFunction
Definition:
nmmolhash.h:25
RDKit::MolHash::HashFunction::HetAtomProtomer
@ HetAtomProtomer
RDKit::MolHash::HashFunction::DegreeVector
@ DegreeVector
RDKit::MolHash::HashFunction::AtomBondCounts
@ AtomBondCounts
RDKit::MolHash::HashFunction::Mesomer
@ Mesomer
RDKit::MolHash::HashFunction::ExtendedMurcko
@ ExtendedMurcko
RDKit::MolHash::HashFunction::ArthorSubstructureOrder
@ ArthorSubstructureOrder
RDKit::MolHash::HashFunction::HetAtomTautomer
@ HetAtomTautomer
RDKit::MolHash::HashFunction::MurckoScaffold
@ MurckoScaffold
RDKit::MolHash::HashFunction::MolFormula
@ MolFormula
RDKit::MolHash::HashFunction::SmallWorldIndexBRL
@ SmallWorldIndexBRL
RDKit::MolHash::HashFunction::NetCharge
@ NetCharge
RDKit::MolHash::HashFunction::SmallWorldIndexBR
@ SmallWorldIndexBR
RDKit::MolHash::HashFunction::RedoxPair
@ RedoxPair
RDKit::MolHash::HashFunction::Regioisomer
@ Regioisomer
RDKit::MolHash::HashFunction::ElementGraph
@ ElementGraph
RDKit::MolHash::HashFunction::AnonymousGraph
@ AnonymousGraph
RDKit::MolHash::HashFunction::CanonicalSmiles
@ CanonicalSmiles
RDKit::MolHash::MolHash
RDKIT_MOLHASH_EXPORT std::string MolHash(RWMol *mol, HashFunction func, bool useCXSmiles=false)
RDKit::MolHash::SplitMolecule
RDKIT_MOLHASH_EXPORT void SplitMolecule(RWMol *mol, std::vector< RWMol * > &molv)
RDKit::MolHash::StripType
StripType
Definition:
nmmolhash.h:48
RDKit::MolHash::StripType::AtomStereo
@ AtomStereo
RDKit::MolHash::StripType::Isotope
@ Isotope
RDKit::MolHash::StripType::BondStereo
@ BondStereo
RDKit::MolHash::StripType::AtomMap
@ AtomMap
RDKit::MolHash::StripType::Hydrogen
@ Hydrogen
RDKit::MolHash::Strip
RDKIT_MOLHASH_EXPORT void Strip(RWMol *mol, unsigned int striptype)
RDKit
Std stuff.
Definition:
Abbreviations.h:19
GraphMol
MolHash
nmmolhash.h
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