RDKit
Open-source cheminformatics and machine learning.
RDKit::MCSParameters Struct Reference

#include <FMCS.h>

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 94 of file FMCS.h.

Member Data Documentation

◆ AtomCompareParameters

MCSAtomCompareParameters RDKit::MCSParameters::AtomCompareParameters

Definition at line 99 of file FMCS.h.

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

◆ AtomTyper

MCSAtomCompareFunction RDKit::MCSParameters::AtomTyper = MCSAtomCompareElements

Definition at line 101 of file FMCS.h.

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

◆ BondCompareParameters

MCSBondCompareParameters RDKit::MCSParameters::BondCompareParameters

Definition at line 100 of file FMCS.h.

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

◆ BondTyper

MCSBondCompareFunction RDKit::MCSParameters::BondTyper = MCSBondCompareOrder

Definition at line 102 of file FMCS.h.

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

◆ CompareFunctionsUserData

void* RDKit::MCSParameters::CompareFunctionsUserData = nullptr

Definition at line 103 of file FMCS.h.

◆ FinalMatchChecker

MCSFinalMatchCheckFunction RDKit::MCSParameters::FinalMatchChecker
Initial value:
=
nullptr

Definition at line 107 of file FMCS.h.

◆ InitialSeed

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

Definition at line 109 of file FMCS.h.

◆ MaximizeBonds

bool RDKit::MCSParameters::MaximizeBonds = true

Definition at line 95 of file FMCS.h.

◆ ProgressCallback

MCSProgressCallback RDKit::MCSParameters::ProgressCallback
Initial value:
=
nullptr

Definition at line 104 of file FMCS.h.

◆ ProgressCallbackUserData

void* RDKit::MCSParameters::ProgressCallbackUserData = nullptr

Definition at line 106 of file FMCS.h.

◆ Threshold

double RDKit::MCSParameters::Threshold = 1.0

Definition at line 96 of file FMCS.h.

◆ Timeout

unsigned RDKit::MCSParameters::Timeout = -1

Definition at line 97 of file FMCS.h.

◆ Verbose

bool RDKit::MCSParameters::Verbose = false

Definition at line 98 of file FMCS.h.


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