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>

Inheritance diagram for RDKit::MCSParameters:
RDKit::detail::MCSParametersInternal

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.

◆ MCSParameters() [2/3]

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

Definition at line 149 of file FMCS.h.

◆ MCSParameters() [3/3]

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

◆ ~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

◆ 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.

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