RDKit::MCSParameters Struct Reference

#include <FMCS.h>

Inheritance diagram for RDKit::MCSParameters:

Public Member Functions
	MCSParameters ()
	MCSParameters (const MCSParameters *other)
	MCSParameters (const MCSParameters &other)=default
MCSParameters &	operator= (const MCSParameters &other)=default
virtual	~MCSParameters ()
void	setMCSAtomTyperFromEnum (AtomComparator atomComp)
void	setMCSAtomTyperFromConstChar (const char *atomComp)
void	setMCSBondTyperFromEnum (BondComparator bondComp)
void	setMCSBondTyperFromConstChar (const char *bondComp)

Public Attributes
bool	StoreAll = false
bool	MaximizeBonds = true
double	Threshold = 1.0
unsigned int	Timeout = 0
bool	Verbose = false
MCSAtomCompareParameters	AtomCompareParameters
MCSBondCompareParameters	BondCompareParameters
MCSAtomCompareFunction	AtomTyper = MCSAtomCompareElements
MCSBondCompareFunction	BondTyper = MCSBondCompareOrder
void *	CompareFunctionsUserData = nullptr
MCSProgressCallback	ProgressCallback
void *	ProgressCallbackUserData = nullptr
MCSFinalMatchCheckFunction	FinalMatchChecker = nullptr
void *	FinalMatchCheckerUserData = nullptr
MCSAcceptanceFunction	ShouldAcceptMCS = nullptr
void *	ShouldAcceptMCSUserData = nullptr
std::string	InitialSeed = ""

Detailed Description

Definition at line 147 of file FMCS.h.

Constructor & Destructor Documentation

MCSParameters() [1/3]

RDKit::MCSParameters::MCSParameters ( )

inline

Definition at line 148 of file FMCS.h.

Referenced by MCSParameters(), MCSParameters(), RDKit::detail::MCSParametersInternal::MCSParametersInternal(), and operator=().

MCSParameters() [2/3]

RDKit::MCSParameters::MCSParameters ( const MCSParameters * other )

inline

Definition at line 149 of file FMCS.h.

References MCSParameters().

MCSParameters() [3/3]

RDKit::MCSParameters::MCSParameters ( const MCSParameters & other )

default

References MCSParameters().

~MCSParameters()

virtual RDKit::MCSParameters::~MCSParameters ( )

inlinevirtual

Definition at line 156 of file FMCS.h.

Member Function Documentation

operator=()

MCSParameters & RDKit::MCSParameters::operator= ( const MCSParameters & other )

default

References MCSParameters().

setMCSAtomTyperFromConstChar()

void RDKit::MCSParameters::setMCSAtomTyperFromConstChar

(

const char *

atomComp

)

setMCSAtomTyperFromEnum()

void RDKit::MCSParameters::setMCSAtomTyperFromEnum

(

AtomComparator

atomComp

)

setMCSBondTyperFromConstChar()

void RDKit::MCSParameters::setMCSBondTyperFromConstChar

(

const char *

bondComp

)

setMCSBondTyperFromEnum()

void RDKit::MCSParameters::setMCSBondTyperFromEnum

(

BondComparator

bondComp

)

Member Data Documentation

AtomCompareParameters

MCSAtomCompareParameters RDKit::MCSParameters::AtomCompareParameters

Definition at line 162 of file FMCS.h.

AtomTyper

MCSAtomCompareFunction RDKit::MCSParameters::AtomTyper = MCSAtomCompareElements

Definition at line 164 of file FMCS.h.

BondCompareParameters

MCSBondCompareParameters RDKit::MCSParameters::BondCompareParameters

Definition at line 163 of file FMCS.h.

BondTyper

MCSBondCompareFunction RDKit::MCSParameters::BondTyper = MCSBondCompareOrder

Definition at line 165 of file FMCS.h.

CompareFunctionsUserData

void* RDKit::MCSParameters::CompareFunctionsUserData = nullptr

Definition at line 166 of file FMCS.h.

FinalMatchChecker

MCSFinalMatchCheckFunction RDKit::MCSParameters::FinalMatchChecker = nullptr

Definition at line 172 of file FMCS.h.

FinalMatchCheckerUserData

void* RDKit::MCSParameters::FinalMatchCheckerUserData = nullptr

Definition at line 173 of file FMCS.h.

InitialSeed

std::string RDKit::MCSParameters::InitialSeed = ""

Definition at line 178 of file FMCS.h.

MaximizeBonds

bool RDKit::MCSParameters::MaximizeBonds = true

Definition at line 158 of file FMCS.h.

ProgressCallback

MCSProgressCallback RDKit::MCSParameters::ProgressCallback

Initial value:

=
      nullptr

Definition at line 167 of file FMCS.h.

ProgressCallbackUserData

void* RDKit::MCSParameters::ProgressCallbackUserData = nullptr

Definition at line 169 of file FMCS.h.

ShouldAcceptMCS

MCSAcceptanceFunction RDKit::MCSParameters::ShouldAcceptMCS = nullptr

Definition at line 176 of file FMCS.h.

ShouldAcceptMCSUserData

void* RDKit::MCSParameters::ShouldAcceptMCSUserData = nullptr

Definition at line 177 of file FMCS.h.

StoreAll

bool RDKit::MCSParameters::StoreAll = false

Definition at line 157 of file FMCS.h.

Threshold

double RDKit::MCSParameters::Threshold = 1.0

Definition at line 159 of file FMCS.h.

Timeout

unsigned int RDKit::MCSParameters::Timeout = 0

Definition at line 160 of file FMCS.h.

Verbose

bool RDKit::MCSParameters::Verbose = false

Definition at line 161 of file FMCS.h.

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

• FMCS.h