CDPL::Pharm::FileScreeningHitCollector Class Reference

Hit-callback functor for use with Pharm::ScreeningProcessor that writes each accepted hit molecule (optionally aligned and annotated with score/database properties) to a Base::DataWriter sink. More...

#include <FileScreeningHitCollector.hpp>

Public Types
typedef Base::DataWriter< Chem::MolecularGraph >	MolecularGraphWriter
	Type of the underlying molecular graph data writer. More...

Public Member Functions
	FileScreeningHitCollector (MolecularGraphWriter &writer)
	Constructs the FileScreeningHitCollector instance. More...
void	setDataWriter (MolecularGraphWriter &writer)
	Specifies the molecular graph writer used to output hit molecules. More...
MolecularGraphWriter &	getDataWriter () const
	Returns the currently configured molecular graph writer. More...
void	alignHitMolecule (bool align)
	Specifies whether the hit molecule's coordinates shall be transformed by the alignment matrix before writing. More...
bool	alignHitMolecule () const
	Tells whether the hit molecule is aligned before writing. More...
void	outputScoreProperty (bool output)
	Specifies whether the alignment score shall be written as a molecule property. More...
bool	outputScoreProperty () const
	Tells whether the alignment score is written as a molecule property. More...
void	outputDBNameProperty (bool output)
	Specifies whether the source-database name shall be written as a molecule property. More...
bool	outputDBNameProperty () const
	Tells whether the source-database name is written as a molecule property. More...
void	outputDBMoleculeIndexProperty (bool output)
	Specifies whether the source-database molecule index shall be written as a molecule property. More...
bool	outputDBMoleculeIndexProperty () const
	Tells whether the source-database molecule index is written as a molecule property. More...
void	outputMoleculeConfIndexProperty (bool output)
	Specifies whether the conformer index within the source molecule shall be written as a molecule property. More...
bool	outputMoleculeConfIndexProperty () const
	Tells whether the conformer index within the source molecule is written as a molecule property. More...
void	outputZeroBasedIndices (bool zero_based)
	Specifies whether emitted molecule and conformer indices are zero-based (rather than one-based). More...
bool	outputZeroBasedIndices () const
	Tells whether emitted molecule and conformer indices are zero-based. More...
bool	operator() (const ScreeningProcessor::SearchHit &hit, double score)
	Writes the search hit hit and its alignment score score to the configured data writer. More...

Detailed Description

Hit-callback functor for use with Pharm::ScreeningProcessor that writes each accepted hit molecule (optionally aligned and annotated with score/database properties) to a Base::DataWriter sink.

Member Typedef Documentation

MolecularGraphWriter

typedef Base::DataWriter<Chem::MolecularGraph> CDPL::Pharm::FileScreeningHitCollector::MolecularGraphWriter

Type of the underlying molecular graph data writer.

Constructor & Destructor Documentation

FileScreeningHitCollector()

CDPL::Pharm::FileScreeningHitCollector::FileScreeningHitCollector

(

MolecularGraphWriter &

writer

)

Constructs the FileScreeningHitCollector instance.

Parameters

writer

The molecular graph writer used to output hit molecules.

Member Function Documentation

setDataWriter()

void CDPL::Pharm::FileScreeningHitCollector::setDataWriter

(

MolecularGraphWriter &

writer

)

Specifies the molecular graph writer used to output hit molecules.

Parameters

writer

The data writer.

getDataWriter()

MolecularGraphWriter& CDPL::Pharm::FileScreeningHitCollector::getDataWriter

(

)

const

Returns the currently configured molecular graph writer.

Returns

A reference to the data writer.

alignHitMolecule() [1/2]

void CDPL::Pharm::FileScreeningHitCollector::alignHitMolecule

(

bool

align

)

Specifies whether the hit molecule's coordinates shall be transformed by the alignment matrix before writing.

Parameters

align

true to align the hit molecule, and false to write the original coordinates.

alignHitMolecule() [2/2]

bool CDPL::Pharm::FileScreeningHitCollector::alignHitMolecule

(

)

const

Tells whether the hit molecule is aligned before writing.

Returns

true if alignment is performed, and false otherwise.

outputScoreProperty() [1/2]

void CDPL::Pharm::FileScreeningHitCollector::outputScoreProperty

(

bool

output

)

Specifies whether the alignment score shall be written as a molecule property.

Parameters

output

true to write the score property, and false to skip it.

outputScoreProperty() [2/2]

bool CDPL::Pharm::FileScreeningHitCollector::outputScoreProperty

(

)

const

Tells whether the alignment score is written as a molecule property.

Returns

true if the score property is written, and false otherwise.

outputDBNameProperty() [1/2]

void CDPL::Pharm::FileScreeningHitCollector::outputDBNameProperty

(

bool

output

)

Specifies whether the source-database name shall be written as a molecule property.

Parameters

output

true to write the database-name property, and false to skip it.

outputDBNameProperty() [2/2]

bool CDPL::Pharm::FileScreeningHitCollector::outputDBNameProperty

(

)

const

Tells whether the source-database name is written as a molecule property.

Returns

true if the database-name property is written, and false otherwise.

outputDBMoleculeIndexProperty() [1/2]

void CDPL::Pharm::FileScreeningHitCollector::outputDBMoleculeIndexProperty

(

bool

output

)

Specifies whether the source-database molecule index shall be written as a molecule property.

Parameters

output

true to write the molecule-index property, and false to skip it.

outputDBMoleculeIndexProperty() [2/2]

bool CDPL::Pharm::FileScreeningHitCollector::outputDBMoleculeIndexProperty

(

)

const

Tells whether the source-database molecule index is written as a molecule property.

Returns

true if the molecule-index property is written, and false otherwise.

outputMoleculeConfIndexProperty() [1/2]

void CDPL::Pharm::FileScreeningHitCollector::outputMoleculeConfIndexProperty

(

bool

output

)

Specifies whether the conformer index within the source molecule shall be written as a molecule property.

Parameters

output

true to write the conformer-index property, and false to skip it.

outputMoleculeConfIndexProperty() [2/2]

bool CDPL::Pharm::FileScreeningHitCollector::outputMoleculeConfIndexProperty

(

)

const

Tells whether the conformer index within the source molecule is written as a molecule property.

Returns

true if the conformer-index property is written, and false otherwise.

outputZeroBasedIndices() [1/2]

void CDPL::Pharm::FileScreeningHitCollector::outputZeroBasedIndices

(

bool

zero_based

)

Specifies whether emitted molecule and conformer indices are zero-based (rather than one-based).

Parameters

zero_based

true to use zero-based indices, and false to use one-based indices.

outputZeroBasedIndices() [2/2]

bool CDPL::Pharm::FileScreeningHitCollector::outputZeroBasedIndices

(

)

const

Tells whether emitted molecule and conformer indices are zero-based.

Returns

true if zero-based indices are used, and false otherwise.

operator()()

bool CDPL::Pharm::FileScreeningHitCollector::operator()	(	const ScreeningProcessor::SearchHit &	hit,
		double	score
	)

Writes the search hit hit and its alignment score score to the configured data writer.

Parameters

hit	The screening search hit.
score	The alignment score of the hit.

Returns

true if the hit was successfully written, and false otherwise.

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

• FileScreeningHitCollector.hpp