RDKit
Open-source cheminformatics and machine learning.
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Public Types | Public Member Functions | Public Attributes | List of all members
RDKit::ExtendedQueryMol Struct Reference

#include <XQMol.h>

Public Types

enum  ExtendedQueryMolTypes : unsigned char { XQM_MOL = 1 , XQM_MOLBUNDLE = 2 , XQM_TAUTOMERQUERY = 3 , XQM_TAUTOMERBUNDLE = 4 }
 
using RWMol_T = std::unique_ptr<RWMol>
 
using MolBundle_T = std::unique_ptr<MolBundle>
 
using TautomerQuery_T = std::unique_ptr<TautomerQuery>
 
using TautomerBundle_T
 
using ContainedType
 

Public Member Functions

 ExtendedQueryMol (std::unique_ptr< RWMol > mol)
 
 ExtendedQueryMol (std::unique_ptr< MolBundle > bundle)
 
 ExtendedQueryMol (std::unique_ptr< TautomerQuery > tq)
 
 ExtendedQueryMol (std::unique_ptr< std::vector< std::unique_ptr< TautomerQuery > > > tqs)
 
 ExtendedQueryMol (const ExtendedQueryMol &other)
 
 ExtendedQueryMol (ExtendedQueryMol &&o) noexcept
 
 ExtendedQueryMol (const std::string &text, bool isJSON=false)
 
ExtendedQueryMol & operator= (const ExtendedQueryMol &other)
 
void initFromBinary (const std::string &pkl)
 
void initFromJSON (const std::string &text)
 
void initFromOther (const ExtendedQueryMol &other)
 
std::string toBinary () const
 
std::string toJSON () const
 
std::unique_ptr< ExplicitBitVect > patternFingerprintQuery (unsigned int fpSize=2048U) const
 

Public Attributes

ContainedType xqmol
 

Detailed Description

Definition at line 31 of file XQMol.h.

Member Typedef Documentation

◆ ContainedType

using RDKit::GeneralizedSubstruct::ExtendedQueryMol::ContainedType
Initial value:
std::variant<RWMol_T, MolBundle_T, TautomerQuery_T, TautomerBundle_T>

Definition at line 43 of file XQMol.h.

◆ MolBundle_T

using RDKit::GeneralizedSubstruct::ExtendedQueryMol::MolBundle_T = std::unique_ptr<MolBundle>

Definition at line 39 of file XQMol.h.

◆ RWMol_T

using RDKit::GeneralizedSubstruct::ExtendedQueryMol::RWMol_T = std::unique_ptr<RWMol>

Definition at line 38 of file XQMol.h.

◆ TautomerBundle_T

using RDKit::GeneralizedSubstruct::ExtendedQueryMol::TautomerBundle_T
Initial value:
std::unique_ptr<std::vector<std::unique_ptr<TautomerQuery>>>

Definition at line 41 of file XQMol.h.

◆ TautomerQuery_T

using RDKit::GeneralizedSubstruct::ExtendedQueryMol::TautomerQuery_T = std::unique_ptr<TautomerQuery>

Definition at line 40 of file XQMol.h.

Member Enumeration Documentation

◆ ExtendedQueryMolTypes

enum RDKit::GeneralizedSubstruct::ExtendedQueryMol::ExtendedQueryMolTypes : unsigned char
Enumerator
XQM_MOL 
XQM_MOLBUNDLE 
XQM_TAUTOMERQUERY 
XQM_TAUTOMERBUNDLE 

Definition at line 32 of file XQMol.h.

Constructor & Destructor Documentation

◆ ExtendedQueryMol() [1/7]

RDKit::GeneralizedSubstruct::ExtendedQueryMol::ExtendedQueryMol ( std::unique_ptr< RWMol > mol)
inline

Definition at line 45 of file XQMol.h.

◆ ExtendedQueryMol() [2/7]

RDKit::GeneralizedSubstruct::ExtendedQueryMol::ExtendedQueryMol ( std::unique_ptr< MolBundle > bundle)
inline

Definition at line 46 of file XQMol.h.

◆ ExtendedQueryMol() [3/7]

RDKit::GeneralizedSubstruct::ExtendedQueryMol::ExtendedQueryMol ( std::unique_ptr< TautomerQuery > tq)
inline

Definition at line 48 of file XQMol.h.

◆ ExtendedQueryMol() [4/7]

RDKit::GeneralizedSubstruct::ExtendedQueryMol::ExtendedQueryMol ( std::unique_ptr< std::vector< std::unique_ptr< TautomerQuery > > > tqs)
inline

Definition at line 49 of file XQMol.h.

◆ ExtendedQueryMol() [5/7]

RDKit::GeneralizedSubstruct::ExtendedQueryMol::ExtendedQueryMol ( const ExtendedQueryMol & other)
inline

Definition at line 52 of file XQMol.h.

◆ ExtendedQueryMol() [6/7]

RDKit::GeneralizedSubstruct::ExtendedQueryMol::ExtendedQueryMol ( ExtendedQueryMol && o)
inlinenoexcept

Definition at line 61 of file XQMol.h.

◆ ExtendedQueryMol() [7/7]

RDKit::GeneralizedSubstruct::ExtendedQueryMol::ExtendedQueryMol ( const std::string & text,
bool isJSON = false )

Member Function Documentation

◆ initFromBinary()

void RDKit::GeneralizedSubstruct::ExtendedQueryMol::initFromBinary ( const std::string & pkl)

◆ initFromJSON()

void RDKit::GeneralizedSubstruct::ExtendedQueryMol::initFromJSON ( const std::string & text)

◆ initFromOther()

void RDKit::GeneralizedSubstruct::ExtendedQueryMol::initFromOther ( const ExtendedQueryMol & other)

◆ operator=()

ExtendedQueryMol & RDKit::GeneralizedSubstruct::ExtendedQueryMol::operator= ( const ExtendedQueryMol & other)
inline

Definition at line 53 of file XQMol.h.

◆ patternFingerprintQuery()

std::unique_ptr< ExplicitBitVect > RDKit::GeneralizedSubstruct::ExtendedQueryMol::patternFingerprintQuery ( unsigned int fpSize = 2048U) const

◆ toBinary()

std::string RDKit::GeneralizedSubstruct::ExtendedQueryMol::toBinary ( ) const

◆ toJSON()

std::string RDKit::GeneralizedSubstruct::ExtendedQueryMol::toJSON ( ) const

Member Data Documentation

◆ xqmol

ContainedType RDKit::GeneralizedSubstruct::ExtendedQueryMol::xqmol

Definition at line 68 of file XQMol.h.

The documentation for this struct was generated from the following file: