RDKit::RascalMCES::RascalOptions Struct Reference

#include <RascalOptions.h>

Public Attributes
double	similarityThreshold
bool	completeAromaticRings
bool	ringMatchesRingOnly
bool	exactConnectionsMatch
bool	singleLargestFrag
int	minFragSize
int	maxFragSeparation = -1
bool	allBestMCESs
int	timeout = 60
bool	doEquivBondPruning
bool	returnEmptyMCES = false
unsigned int	maxBondMatchPairs = 1000
std::string	equivalentAtoms = ""
bool	ignoreBondOrders = false
bool	ignoreAtomAromaticity = true

Detailed Description

Definition at line 20 of file RascalOptions.h.

Member Data Documentation

allBestMCESs

bool RDKit::RascalMCES::RascalOptions::allBestMCESs

Initial value:

=
      false

Definition at line 38 of file RascalOptions.h.

completeAromaticRings

bool RDKit::RascalMCES::RascalOptions::completeAromaticRings

Initial value:

=
      true

Definition at line 23 of file RascalOptions.h.

doEquivBondPruning

bool RDKit::RascalMCES::RascalOptions::doEquivBondPruning

Initial value:

=
      false

Definition at line 42 of file RascalOptions.h.

equivalentAtoms

std::string RDKit::RascalMCES::RascalOptions::equivalentAtoms = ""

Definition at line 51 of file RascalOptions.h.

exactConnectionsMatch

bool RDKit::RascalMCES::RascalOptions::exactConnectionsMatch

Initial value:

=
      false

Definition at line 27 of file RascalOptions.h.

ignoreAtomAromaticity

bool RDKit::RascalMCES::RascalOptions::ignoreAtomAromaticity = true

Definition at line 58 of file RascalOptions.h.

ignoreBondOrders

bool RDKit::RascalMCES::RascalOptions::ignoreBondOrders = false

Definition at line 56 of file RascalOptions.h.

maxBondMatchPairs

unsigned int RDKit::RascalMCES::RascalOptions::maxBondMatchPairs = 1000

Definition at line 48 of file RascalOptions.h.

maxFragSeparation

int RDKit::RascalMCES::RascalOptions::maxFragSeparation = -1

Definition at line 36 of file RascalOptions.h.

minFragSize

int RDKit::RascalMCES::RascalOptions::minFragSize

Initial value:

=
      -1

Definition at line 34 of file RascalOptions.h.

returnEmptyMCES

bool RDKit::RascalMCES::RascalOptions::returnEmptyMCES = false

Definition at line 45 of file RascalOptions.h.

ringMatchesRingOnly

bool RDKit::RascalMCES::RascalOptions::ringMatchesRingOnly

Initial value:

=
      false

Definition at line 25 of file RascalOptions.h.

similarityThreshold

double RDKit::RascalMCES::RascalOptions::similarityThreshold

Initial value:

=
      0.7

Definition at line 21 of file RascalOptions.h.

singleLargestFrag

bool RDKit::RascalMCES::RascalOptions::singleLargestFrag

Initial value:

=
      false

Definition at line 31 of file RascalOptions.h.

timeout

int RDKit::RascalMCES::RascalOptions::timeout = 60

Definition at line 41 of file RascalOptions.h.

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

• RascalOptions.h