RDKit
Open-source cheminformatics and machine learning.
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Public Attributes | List of all members
RDKit::RascalMCES::RascalOptions Struct Reference

#include <RascalOptions.h>

Public Attributes

double similarityThreshold
 
bool completeAromaticRings
 
bool ringMatchesRingOnly
 
bool completeSmallestRings
 
bool exactConnectionsMatch
 
bool singleLargestFrag
 
int minFragSize
 
int maxFragSeparation = -1
 
bool allBestMCESs
 
unsigned int maxBestMCESs = 10000
 
int timeout = 60
 
bool doEquivBondPruning
 
bool returnEmptyMCES = false
 
unsigned int maxBondMatchPairs = 1000
 
std::string equivalentAtoms = ""
 
bool ignoreBondOrders = false
 
bool ignoreAtomAromaticity = true
 
unsigned int minCliqueSize = 0
 

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 48 of file RascalOptions.h.

◆ completeAromaticRings

bool RDKit::RascalMCES::RascalOptions::completeAromaticRings
Initial value:
=
true

Definition at line 23 of file RascalOptions.h.

◆ completeSmallestRings

bool RDKit::RascalMCES::RascalOptions::completeSmallestRings
Initial value:
=
false

Definition at line 27 of file RascalOptions.h.

◆ doEquivBondPruning

bool RDKit::RascalMCES::RascalOptions::doEquivBondPruning
Initial value:
=
false

Definition at line 58 of file RascalOptions.h.

◆ equivalentAtoms

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

Definition at line 67 of file RascalOptions.h.

◆ exactConnectionsMatch

bool RDKit::RascalMCES::RascalOptions::exactConnectionsMatch
Initial value:
=
false

Definition at line 31 of file RascalOptions.h.

◆ ignoreAtomAromaticity

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

Definition at line 74 of file RascalOptions.h.

◆ ignoreBondOrders

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

Definition at line 72 of file RascalOptions.h.

◆ maxBestMCESs

unsigned int RDKit::RascalMCES::RascalOptions::maxBestMCESs = 10000

Definition at line 51 of file RascalOptions.h.

◆ maxBondMatchPairs

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

Definition at line 64 of file RascalOptions.h.

◆ maxFragSeparation

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

Definition at line 46 of file RascalOptions.h.

◆ minCliqueSize

unsigned int RDKit::RascalMCES::RascalOptions::minCliqueSize = 0

Definition at line 77 of file RascalOptions.h.

◆ minFragSize

int RDKit::RascalMCES::RascalOptions::minFragSize
Initial value:
=
-1

Definition at line 44 of file RascalOptions.h.

◆ returnEmptyMCES

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

Definition at line 61 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 35 of file RascalOptions.h.

◆ timeout

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

Definition at line 57 of file RascalOptions.h.

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