RDKit::SynthonSpaceSearch::ShapeBuildParams Struct Reference

#include <SynthonSpaceSearchHelpers.h>

Public Attributes
unsigned int	numConfs {100}
double	rmsThreshold {0.5}
double	shapeSimThreshold {0.95}
int	numThreads {1}
int	randomSeed
EnumerateStereoisomers::StereoEnumerationOptions	stereoEnumOpts
unsigned int	useProgressBar {0}
unsigned int	maxSynthonAtoms {0}
unsigned int	maxEmbedAttempts {10}
unsigned int	timeOut {60}
std::string	interimFile
std::uint64_t	interimWrites
UserConfGenerator	userConformerGenerator

Detailed Description

Definition at line 169 of file SynthonSpaceSearchHelpers.h.

Member Data Documentation

interimFile

std::string RDKit::SynthonSpaceSearch::ShapeBuildParams::interimFile

Definition at line 200 of file SynthonSpaceSearchHelpers.h.

interimWrites

std::uint64_t RDKit::SynthonSpaceSearch::ShapeBuildParams::interimWrites

Initial value:

{
      1000}

Definition at line 202 of file SynthonSpaceSearchHelpers.h.

maxEmbedAttempts

unsigned int RDKit::SynthonSpaceSearch::ShapeBuildParams::maxEmbedAttempts {10}

Definition at line 196 of file SynthonSpaceSearchHelpers.h.

maxSynthonAtoms

unsigned int RDKit::SynthonSpaceSearch::ShapeBuildParams::maxSynthonAtoms {0}

Definition at line 193 of file SynthonSpaceSearchHelpers.h.

numConfs

unsigned int RDKit::SynthonSpaceSearch::ShapeBuildParams::numConfs {100}

Definition at line 171 of file SynthonSpaceSearchHelpers.h.

numThreads

int RDKit::SynthonSpaceSearch::ShapeBuildParams::numThreads {1}

Definition at line 176 of file SynthonSpaceSearchHelpers.h.

randomSeed

int RDKit::SynthonSpaceSearch::ShapeBuildParams::randomSeed

Initial value:

{
      0xdac}

Definition at line 179 of file SynthonSpaceSearchHelpers.h.

rmsThreshold

double RDKit::SynthonSpaceSearch::ShapeBuildParams::rmsThreshold {0.5}

Definition at line 172 of file SynthonSpaceSearchHelpers.h.

shapeSimThreshold

double RDKit::SynthonSpaceSearch::ShapeBuildParams::shapeSimThreshold {0.95}

Definition at line 173 of file SynthonSpaceSearchHelpers.h.

stereoEnumOpts

EnumerateStereoisomers::StereoEnumerationOptions RDKit::SynthonSpaceSearch::ShapeBuildParams::stereoEnumOpts

Initial value:

{
      true, true, false, true,
      0,    0xdac}

Definition at line 182 of file SynthonSpaceSearchHelpers.h.

timeOut

unsigned int RDKit::SynthonSpaceSearch::ShapeBuildParams::timeOut {60}

Definition at line 197 of file SynthonSpaceSearchHelpers.h.

useProgressBar

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

Definition at line 187 of file SynthonSpaceSearchHelpers.h.

userConformerGenerator

UserConfGenerator RDKit::SynthonSpaceSearch::ShapeBuildParams::userConformerGenerator

Definition at line 210 of file SynthonSpaceSearchHelpers.h.

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

• SynthonSpaceSearchHelpers.h