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

#include <SynthonSpace.h>

Public Attributes

std::int64_t maxHits {1000}
 
std::uint64_t maxNumFragSets
 
std::int64_t toTryChunkSize {2500000}
 
std::int64_t hitStart {0}
 
bool randomSample {false}
 
int randomSeed {-1}
 
bool buildHits {true}
 
int numRandomSweeps {10}
 
double similarityCutoff {0.5}
 
double fragSimilarityAdjuster
 
double approxSimilarityAdjuster
 
unsigned int minHitHeavyAtoms {0}
 
int maxHitHeavyAtoms {-1}
 
double minHitMolWt {0}
 
double maxHitMolWt {0}
 
unsigned int minHitChiralAtoms
 
int maxHitChiralAtoms {-1}
 
std::uint64_t timeOut {600}
 
int numThreads = 1
 

Detailed Description

Definition at line 58 of file SynthonSpace.h.

Member Data Documentation

◆ approxSimilarityAdjuster

double RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::approxSimilarityAdjuster
Initial value:
{
0.1}

Definition at line 103 of file SynthonSpace.h.

◆ buildHits

bool RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::buildHits {true}

Definition at line 84 of file SynthonSpace.h.

◆ fragSimilarityAdjuster

double RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::fragSimilarityAdjuster
Initial value:
{
0.1}

Definition at line 95 of file SynthonSpace.h.

◆ hitStart

std::int64_t RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::hitStart {0}

Definition at line 77 of file SynthonSpace.h.

◆ maxHitChiralAtoms

int RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::maxHitChiralAtoms {-1}

Definition at line 121 of file SynthonSpace.h.

◆ maxHitHeavyAtoms

int RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::maxHitHeavyAtoms {-1}

Definition at line 114 of file SynthonSpace.h.

◆ maxHitMolWt

double RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::maxHitMolWt {0}

Definition at line 117 of file SynthonSpace.h.

◆ maxHits

std::int64_t RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::maxHits {1000}

Definition at line 59 of file SynthonSpace.h.

◆ maxNumFragSets

std::uint64_t RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::maxNumFragSets
Initial value:
{
100000}

Definition at line 61 of file SynthonSpace.h.

◆ minHitChiralAtoms

unsigned int RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::minHitChiralAtoms
Initial value:
{
0}

Definition at line 119 of file SynthonSpace.h.

◆ minHitHeavyAtoms

unsigned int RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::minHitHeavyAtoms {0}

Definition at line 113 of file SynthonSpace.h.

◆ minHitMolWt

double RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::minHitMolWt {0}

Definition at line 116 of file SynthonSpace.h.

◆ numRandomSweeps

int RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::numRandomSweeps {10}

Definition at line 86 of file SynthonSpace.h.

◆ numThreads

int RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::numThreads = 1

Definition at line 125 of file SynthonSpace.h.

◆ randomSample

bool RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::randomSample {false}

Definition at line 80 of file SynthonSpace.h.

◆ randomSeed

int RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::randomSeed {-1}

Definition at line 82 of file SynthonSpace.h.

◆ similarityCutoff

double RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::similarityCutoff {0.5}

Definition at line 90 of file SynthonSpace.h.

◆ timeOut

std::uint64_t RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::timeOut {600}

Definition at line 123 of file SynthonSpace.h.

◆ toTryChunkSize

std::int64_t RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::toTryChunkSize {2500000}

Definition at line 68 of file SynthonSpace.h.

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