RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | Public Attributes | List of all members
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.

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