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

#include <SynthonSpaceSearchHelpers.h>

Public Attributes

std::int64_t maxHits {1000}
 
std::uint64_t maxNumFragSets
 
std::uint64_t toTryChunkSize
 
std::int64_t hitStart {0}
 
bool randomSample {false}
 
int randomSeed {-1}
 
bool buildHits {true}
 
double similarityCutoff {0.5}
 
double fragSimilarityAdjuster
 
double approxSimilarityAdjuster
 
unsigned int minHitHeavyAtoms {0}
 
int maxHitHeavyAtoms {-1}
 
double minHitMolWt {0}
 
double maxHitMolWt {-1}
 
unsigned int minHitChiralAtoms
 
int maxHitChiralAtoms {-1}
 
unsigned int numConformers {100}
 
double confRMSThreshold {0.5}
 
GaussianShape::ShapeOverlayOptions shapeOverlayOptions
 
bool bestHit {false}
 
bool enumerateUnspecifiedStereo
 
EnumerateStereoisomers::StereoEnumerationOptions stereoEnumOpts
 
std::uint64_t timeOut {600}
 
int numThreads = 1
 
unsigned int useProgressBar {0}
 
UserConfGenerator userConformerGenerator
 
GaussianShape::ShapeInput * excludedVolume {nullptr}
 
double maxExcludedVolume {-1.0}
 
double maxMeanExcludedVolume {-1.0}
 
std::string possibleHitsFile
 
std::uint64_t maxPossibleHitsToWrite
 
bool writePossibleHitsAndStop
 

Detailed Description

Definition at line 37 of file SynthonSpaceSearchHelpers.h.

Member Data Documentation

◆ approxSimilarityAdjuster

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

Definition at line 78 of file SynthonSpaceSearchHelpers.h.

◆ bestHit

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

Definition at line 102 of file SynthonSpaceSearchHelpers.h.

◆ buildHits

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

Definition at line 63 of file SynthonSpaceSearchHelpers.h.

◆ confRMSThreshold

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

Definition at line 97 of file SynthonSpaceSearchHelpers.h.

◆ enumerateUnspecifiedStereo

bool RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::enumerateUnspecifiedStereo
Initial value:
{
false}

Definition at line 108 of file SynthonSpaceSearchHelpers.h.

◆ excludedVolume

GaussianShape::ShapeInput* RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::excludedVolume {nullptr}

Definition at line 139 of file SynthonSpaceSearchHelpers.h.

◆ fragSimilarityAdjuster

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

Definition at line 70 of file SynthonSpaceSearchHelpers.h.

◆ hitStart

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

Definition at line 56 of file SynthonSpaceSearchHelpers.h.

◆ maxExcludedVolume

double RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::maxExcludedVolume {-1.0}

Definition at line 140 of file SynthonSpaceSearchHelpers.h.

◆ maxHitChiralAtoms

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

Definition at line 93 of file SynthonSpaceSearchHelpers.h.

◆ maxHitHeavyAtoms

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

Definition at line 86 of file SynthonSpaceSearchHelpers.h.

◆ maxHitMolWt

double RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::maxHitMolWt {-1}

Definition at line 89 of file SynthonSpaceSearchHelpers.h.

◆ maxHits

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

Definition at line 38 of file SynthonSpaceSearchHelpers.h.

◆ maxMeanExcludedVolume

double RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::maxMeanExcludedVolume {-1.0}

Definition at line 143 of file SynthonSpaceSearchHelpers.h.

◆ maxNumFragSets

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

Definition at line 40 of file SynthonSpaceSearchHelpers.h.

◆ maxPossibleHitsToWrite

std::uint64_t RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::maxPossibleHitsToWrite
Initial value:
{
10000000}

Definition at line 158 of file SynthonSpaceSearchHelpers.h.

◆ minHitChiralAtoms

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

Definition at line 91 of file SynthonSpaceSearchHelpers.h.

◆ minHitHeavyAtoms

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

Definition at line 85 of file SynthonSpaceSearchHelpers.h.

◆ minHitMolWt

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

Definition at line 88 of file SynthonSpaceSearchHelpers.h.

◆ numConformers

unsigned int RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::numConformers {100}

Definition at line 95 of file SynthonSpaceSearchHelpers.h.

◆ numThreads

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

Definition at line 120 of file SynthonSpaceSearchHelpers.h.

◆ possibleHitsFile

std::string RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::possibleHitsFile

Definition at line 151 of file SynthonSpaceSearchHelpers.h.

◆ randomSample

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

Definition at line 59 of file SynthonSpaceSearchHelpers.h.

◆ randomSeed

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

Definition at line 61 of file SynthonSpaceSearchHelpers.h.

◆ shapeOverlayOptions

GaussianShape::ShapeOverlayOptions RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::shapeOverlayOptions

Definition at line 101 of file SynthonSpaceSearchHelpers.h.

◆ similarityCutoff

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

Definition at line 65 of file SynthonSpaceSearchHelpers.h.

◆ stereoEnumOpts

EnumerateStereoisomers::StereoEnumerationOptions RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::stereoEnumOpts
Initial value:
{
true, true, false, true,
0, 0xdac}

Definition at line 113 of file SynthonSpaceSearchHelpers.h.

◆ timeOut

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

Definition at line 118 of file SynthonSpaceSearchHelpers.h.

◆ toTryChunkSize

std::uint64_t RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::toTryChunkSize
Initial value:
{
2500000}

Definition at line 47 of file SynthonSpaceSearchHelpers.h.

◆ useProgressBar

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

Definition at line 125 of file SynthonSpaceSearchHelpers.h.

◆ userConformerGenerator

UserConfGenerator RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::userConformerGenerator

Definition at line 136 of file SynthonSpaceSearchHelpers.h.

◆ writePossibleHitsAndStop

bool RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::writePossibleHitsAndStop
Initial value:
{
false}

Definition at line 162 of file SynthonSpaceSearchHelpers.h.

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