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:

• FMCS.h