Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | Static Public Attributes | List of all members
CDPL::Shape::ScreeningSettings Class Reference

#include <ScreeningSettings.hpp>

Public Types

enum  ScreeningMode {
  BEST_OVERALL_MATCH,
  BEST_MATCH_PER_QUERY,
  BEST_MATCH_PER_QUERY_CONF
}
 
enum  ColorFeatureType {
  NO_FEATURES,
  PHARMACOPHORE_EXP_CHARGES,
  PHARMACOPHORE_IMP_CHARGES
}
 
enum  AlignmentMode {
  NO_ALIGNMENT = 0x0,
  SHAPE_CENTROID = 0x1,
  ATOM_CENTERS = 0x2,
  COLOR_FEATURE_CENTERS = 0x4,
  RANDOM = 0x8
}
 
typedef std::function< double(const AlignmentResult &)> ScoringFunction
 

Public Member Functions

 ScreeningSettings ()
 
void setScoringFunction (const ScoringFunction &func)
 
const ScoringFunctiongetScoringFunction () const
 
void setColorFeatureType (ColorFeatureType type)
 
ColorFeatureType getColorFeatureType () const
 
void setScreeningMode (ScreeningMode mode)
 
ScreeningMode getScreeningMode () const
 
void setAlignmentMode (AlignmentMode mode)
 
AlignmentMode getAlignmentMode () const
 
void setNumRandomStarts (std::size_t num_starts)
 
std::size_t getNumRandomStarts () const
 
void allCarbonMode (bool all_c)
 
bool allCarbonMode () const
 
void singleConformerSearch (bool single_conf)
 
bool singleConformerSearch () const
 
void optimizeOverlap (bool optimize)
 
bool optimizeOverlap () const
 
void greedyOptimization (bool greedy)
 
bool greedyOptimization () const
 
void setMaxNumOptimizationIterations (std::size_t max_iter)
 
std::size_t getMaxNumOptimizationIterations () const
 
void setOptimizationStopGradient (double grad_norm)
 
double getOptimizationStopGradient () const
 
void setScoreCutoff (double cutoff)
 
double getScoreCutoff () const
 

Static Public Attributes

static const ScreeningSettings DEFAULT
 
static constexpr double NO_CUTOFF = std::numeric_limits<double>::quiet_NaN()
 

Member Typedef Documentation

◆ ScoringFunction

Member Enumeration Documentation

◆ ScreeningMode

Enumerator
BEST_OVERALL_MATCH 
BEST_MATCH_PER_QUERY 
BEST_MATCH_PER_QUERY_CONF 

◆ ColorFeatureType

Enumerator
NO_FEATURES 
PHARMACOPHORE_EXP_CHARGES 
PHARMACOPHORE_IMP_CHARGES 

◆ AlignmentMode

Enumerator
NO_ALIGNMENT 
SHAPE_CENTROID 
ATOM_CENTERS 
COLOR_FEATURE_CENTERS 
RANDOM 

Constructor & Destructor Documentation

◆ ScreeningSettings()

CDPL::Shape::ScreeningSettings::ScreeningSettings ( )

Member Function Documentation

◆ setScoringFunction()

void CDPL::Shape::ScreeningSettings::setScoringFunction ( const ScoringFunction func)

◆ getScoringFunction()

const ScoringFunction& CDPL::Shape::ScreeningSettings::getScoringFunction ( ) const

◆ setColorFeatureType()

void CDPL::Shape::ScreeningSettings::setColorFeatureType ( ColorFeatureType  type)

◆ getColorFeatureType()

ColorFeatureType CDPL::Shape::ScreeningSettings::getColorFeatureType ( ) const

◆ setScreeningMode()

void CDPL::Shape::ScreeningSettings::setScreeningMode ( ScreeningMode  mode)

◆ getScreeningMode()

ScreeningMode CDPL::Shape::ScreeningSettings::getScreeningMode ( ) const

◆ setAlignmentMode()

void CDPL::Shape::ScreeningSettings::setAlignmentMode ( AlignmentMode  mode)

◆ getAlignmentMode()

AlignmentMode CDPL::Shape::ScreeningSettings::getAlignmentMode ( ) const

◆ setNumRandomStarts()

void CDPL::Shape::ScreeningSettings::setNumRandomStarts ( std::size_t  num_starts)

◆ getNumRandomStarts()

std::size_t CDPL::Shape::ScreeningSettings::getNumRandomStarts ( ) const

◆ allCarbonMode() [1/2]

void CDPL::Shape::ScreeningSettings::allCarbonMode ( bool  all_c)

◆ allCarbonMode() [2/2]

bool CDPL::Shape::ScreeningSettings::allCarbonMode ( ) const

◆ singleConformerSearch() [1/2]

void CDPL::Shape::ScreeningSettings::singleConformerSearch ( bool  single_conf)

◆ singleConformerSearch() [2/2]

bool CDPL::Shape::ScreeningSettings::singleConformerSearch ( ) const

◆ optimizeOverlap() [1/2]

void CDPL::Shape::ScreeningSettings::optimizeOverlap ( bool  optimize)

◆ optimizeOverlap() [2/2]

bool CDPL::Shape::ScreeningSettings::optimizeOverlap ( ) const

◆ greedyOptimization() [1/2]

void CDPL::Shape::ScreeningSettings::greedyOptimization ( bool  greedy)

◆ greedyOptimization() [2/2]

bool CDPL::Shape::ScreeningSettings::greedyOptimization ( ) const

◆ setMaxNumOptimizationIterations()

void CDPL::Shape::ScreeningSettings::setMaxNumOptimizationIterations ( std::size_t  max_iter)

◆ getMaxNumOptimizationIterations()

std::size_t CDPL::Shape::ScreeningSettings::getMaxNumOptimizationIterations ( ) const

◆ setOptimizationStopGradient()

void CDPL::Shape::ScreeningSettings::setOptimizationStopGradient ( double  grad_norm)

◆ getOptimizationStopGradient()

double CDPL::Shape::ScreeningSettings::getOptimizationStopGradient ( ) const

◆ setScoreCutoff()

void CDPL::Shape::ScreeningSettings::setScoreCutoff ( double  cutoff)

◆ getScoreCutoff()

double CDPL::Shape::ScreeningSettings::getScoreCutoff ( ) const

Member Data Documentation

◆ DEFAULT

const ScreeningSettings CDPL::Shape::ScreeningSettings::DEFAULT
static

◆ NO_CUTOFF

constexpr double CDPL::Shape::ScreeningSettings::NO_CUTOFF = std::numeric_limits<double>::quiet_NaN()
staticconstexpr

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