RDKit::MCSParameters Struct Reference

#include <FMCS.h>

Public Member Functions
void	setMCSAtomTyperFromEnum (AtomComparator atomComp)
void	setMCSAtomTyperFromConstChar (const char *atomComp)
void	setMCSBondTyperFromEnum (BondComparator bondComp)
void	setMCSBondTyperFromConstChar (const char *bondComp)

Public Attributes
bool	MaximizeBonds = true
double	Threshold = 1.0
unsigned	Timeout = -1
bool	Verbose = false
MCSAtomCompareParameters	AtomCompareParameters
MCSBondCompareParameters	BondCompareParameters
MCSAtomCompareFunction	AtomTyper = MCSAtomCompareElements
MCSBondCompareFunction	BondTyper = MCSBondCompareOrder
void *	CompareFunctionsUserData = nullptr
MCSProgressCallback	ProgressCallback
void *	ProgressCallbackUserData = nullptr
MCSFinalMatchCheckFunction	FinalMatchChecker
std::string	InitialSeed = ""

Detailed Description

Definition at line 138 of file FMCS.h.

Member Function Documentation

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 143 of file FMCS.h.

Referenced by RDKit::FMCS::RingMatchTableSet::computeRingMatchTable().

AtomTyper

MCSAtomCompareFunction RDKit::MCSParameters::AtomTyper = MCSAtomCompareElements

Definition at line 145 of file FMCS.h.

Referenced by RDKit::FMCS::RingMatchTableSet::computeRingMatchTable().

BondCompareParameters

MCSBondCompareParameters RDKit::MCSParameters::BondCompareParameters

Definition at line 144 of file FMCS.h.

Referenced by RDKit::FMCS::RingMatchTableSet::computeRingMatchTable().

BondTyper

MCSBondCompareFunction RDKit::MCSParameters::BondTyper = MCSBondCompareOrder

Definition at line 146 of file FMCS.h.

Referenced by RDKit::FMCS::RingMatchTableSet::computeRingMatchTable().

CompareFunctionsUserData

void* RDKit::MCSParameters::CompareFunctionsUserData = nullptr

Definition at line 147 of file FMCS.h.

Referenced by RDKit::FMCS::RingMatchTableSet::computeRingMatchTable().

FinalMatchChecker

MCSFinalMatchCheckFunction RDKit::MCSParameters::FinalMatchChecker

Initial value:

=
      nullptr

Definition at line 151 of file FMCS.h.

InitialSeed

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

Definition at line 153 of file FMCS.h.

MaximizeBonds

bool RDKit::MCSParameters::MaximizeBonds = true

Definition at line 139 of file FMCS.h.

ProgressCallback

MCSProgressCallback RDKit::MCSParameters::ProgressCallback

Initial value:

=
      nullptr

Definition at line 148 of file FMCS.h.

ProgressCallbackUserData

void* RDKit::MCSParameters::ProgressCallbackUserData = nullptr

Definition at line 150 of file FMCS.h.

Threshold

double RDKit::MCSParameters::Threshold = 1.0

Definition at line 140 of file FMCS.h.

Timeout

unsigned RDKit::MCSParameters::Timeout = -1

Definition at line 141 of file FMCS.h.

Verbose

bool RDKit::MCSParameters::Verbose = false

Definition at line 142 of file FMCS.h.

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

• FMCS.h