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

#include <RascalClusterOptions.h>

Public Attributes

double similarityCutoff = 0.7
 
double a = 0.05
 
double b = 2.0
 
unsigned int minFragSize
 
double minIntraClusterSim = 0.9
 
double clusterMergeSim = 0.6
 
unsigned int maxNumFrags = 2
 
int numThreads = -1
 

Detailed Description

Definition at line 25 of file RascalClusterOptions.h.

Member Data Documentation

◆ a

double RDKit::RascalMCES::RascalClusterOptions::a = 0.05

Definition at line 29 of file RascalClusterOptions.h.

◆ b

double RDKit::RascalMCES::RascalClusterOptions::b = 2.0

Definition at line 30 of file RascalClusterOptions.h.

◆ clusterMergeSim

double RDKit::RascalMCES::RascalClusterOptions::clusterMergeSim = 0.6

Definition at line 38 of file RascalClusterOptions.h.

◆ maxNumFrags

unsigned int RDKit::RascalMCES::RascalClusterOptions::maxNumFrags = 2

Definition at line 41 of file RascalClusterOptions.h.

◆ minFragSize

unsigned int RDKit::RascalMCES::RascalClusterOptions::minFragSize
Initial value:
=
3

Definition at line 31 of file RascalClusterOptions.h.

◆ minIntraClusterSim

double RDKit::RascalMCES::RascalClusterOptions::minIntraClusterSim = 0.9

Definition at line 34 of file RascalClusterOptions.h.

◆ numThreads

int RDKit::RascalMCES::RascalClusterOptions::numThreads = -1

Definition at line 45 of file RascalClusterOptions.h.

◆ similarityCutoff

double RDKit::RascalMCES::RascalClusterOptions::similarityCutoff = 0.7

Definition at line 26 of file RascalClusterOptions.h.


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