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

#include <FMCS.h>

Public Member Functions

 MCSParameters ()
 

Public Attributes

bool MaximizeBonds
 
double Threshold
 
unsigned Timeout
 
bool Verbose
 
MCSAtomCompareParameters AtomCompareParameters
 
MCSBondCompareParameters BondCompareParameters
 
MCSAtomCompareFunction AtomTyper
 
MCSBondCompareFunction BondTyper
 
void * CompareFunctionsUserData
 
MCSProgressCallback ProgressCallback
 
void * ProgressCallbackUserData
 
MCSFinalMatchCheckFunction FinalMatchChecker
 
std::string InitialSeed
 

Detailed Description

Definition at line 102 of file FMCS.h.

Constructor & Destructor Documentation

RDKit::MCSParameters::MCSParameters ( )
inline

Definition at line 118 of file FMCS.h.

Member Data Documentation

MCSAtomCompareParameters RDKit::MCSParameters::AtomCompareParameters

Definition at line 107 of file FMCS.h.

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

MCSAtomCompareFunction RDKit::MCSParameters::AtomTyper

Definition at line 109 of file FMCS.h.

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

MCSBondCompareParameters RDKit::MCSParameters::BondCompareParameters

Definition at line 108 of file FMCS.h.

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

MCSBondCompareFunction RDKit::MCSParameters::BondTyper

Definition at line 110 of file FMCS.h.

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

void* RDKit::MCSParameters::CompareFunctionsUserData

Definition at line 111 of file FMCS.h.

MCSFinalMatchCheckFunction RDKit::MCSParameters::FinalMatchChecker

Definition at line 115 of file FMCS.h.

std::string RDKit::MCSParameters::InitialSeed

Definition at line 116 of file FMCS.h.

bool RDKit::MCSParameters::MaximizeBonds

Definition at line 103 of file FMCS.h.

MCSProgressCallback RDKit::MCSParameters::ProgressCallback

Definition at line 112 of file FMCS.h.

void* RDKit::MCSParameters::ProgressCallbackUserData

Definition at line 113 of file FMCS.h.

double RDKit::MCSParameters::Threshold

Definition at line 104 of file FMCS.h.

unsigned RDKit::MCSParameters::Timeout

Definition at line 105 of file FMCS.h.

bool RDKit::MCSParameters::Verbose

Definition at line 106 of file FMCS.h.


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