CDPL::Shape::ScreeningProcessor Class Reference

High-level driver for shape-based virtual screening of molecular databases. More...

#include <ScreeningProcessor.hpp>

Public Types
typedef std::shared_ptr< ScreeningProcessor >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated ScreeningProcessor instances. More...
typedef boost::indirect_iterator< MolecularGraphList::const_iterator, const Chem::MolecularGraph >	ConstMolecularGraphIterator
	A constant iterator over the query molecules. More...
typedef std::function< void(const Chem::MolecularGraph &, const Chem::MolecularGraph &, const AlignmentResult &)>	HitCallbackFunction
	Type of the callback invoked for each alignment hit (arguments: query, hit, alignment result). More...

Public Member Functions
	ScreeningProcessor ()
	Constructs an empty ScreeningProcessor instance. More...
	ScreeningProcessor (const Chem::MolecularGraph &query)
	Constructs a ScreeningProcessor instance with query as the single query molecule. More...
	ScreeningProcessor (const ScreeningProcessor &proc)=delete
	~ScreeningProcessor ()
	Destructor. More...
ScreeningProcessor &	operator= (const ScreeningProcessor &proc)=delete
void	setHitCallback (const HitCallbackFunction &func)
	Sets the callback that is invoked for every alignment hit produced by process(). More...
const HitCallbackFunction &	getHitCallback () const
	Returns the currently configured hit callback. More...
const ScreeningSettings &	getSettings () const
	Returns the current screening settings. More...
ScreeningSettings &	getSettings ()
	Returns the current screening settings (mutable). More...
void	clearQuerySet ()
	Removes all query molecules. More...
void	addQuery (const Chem::MolecularGraph &molgraph)
	Adds molgraph to the query set. More...
std::size_t	getQuerySetSize () const
	Returns the number of query molecules. More...
const Chem::MolecularGraph &	getQuery (std::size_t idx) const
	Returns the query molecule at index idx. More...
ConstMolecularGraphIterator	getQuerySetBegin () const
	Returns a constant iterator pointing to the first query molecule. More...
ConstMolecularGraphIterator	getQuerySetEnd () const
	Returns a constant iterator pointing one past the last query molecule. More...
bool	process (const Chem::MolecularGraph &molgraph)
	Processes the database molecule molgraph, aligning it against all query molecules. More...

Detailed Description

High-level driver for shape-based virtual screening of molecular databases.

The processor maintains a set of query molecules and aligns each incoming database molecule against all of them, reporting alignment hits through a user-supplied callback. The behaviour (similarity score type, shape generation, alignment options, etc.) is configured via the embedded Shape::ScreeningSettings instance.

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<ScreeningProcessor> CDPL::Shape::ScreeningProcessor::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated ScreeningProcessor instances.

ConstMolecularGraphIterator

typedef boost::indirect_iterator<MolecularGraphList::const_iterator, const Chem::MolecularGraph> CDPL::Shape::ScreeningProcessor::ConstMolecularGraphIterator

A constant iterator over the query molecules.

HitCallbackFunction

typedef std::function<void(const Chem::MolecularGraph&, const Chem::MolecularGraph&, const AlignmentResult&)> CDPL::Shape::ScreeningProcessor::HitCallbackFunction

Type of the callback invoked for each alignment hit (arguments: query, hit, alignment result).

Constructor & Destructor Documentation

ScreeningProcessor() [1/3]

CDPL::Shape::ScreeningProcessor::ScreeningProcessor

(

)

Constructs an empty ScreeningProcessor instance.

ScreeningProcessor() [2/3]

CDPL::Shape::ScreeningProcessor::ScreeningProcessor

(

const Chem::MolecularGraph &

query

)

Constructs a ScreeningProcessor instance with query as the single query molecule.

Parameters

query

The query molecule.

ScreeningProcessor() [3/3]

CDPL::Shape::ScreeningProcessor::ScreeningProcessor ( const ScreeningProcessor &  proc )

delete

~ScreeningProcessor()

CDPL::Shape::ScreeningProcessor::~ScreeningProcessor

(

)

Destructor.

Member Function Documentation

operator=()

ScreeningProcessor& CDPL::Shape::ScreeningProcessor::operator= ( const ScreeningProcessor &  proc )

delete

setHitCallback()

void CDPL::Shape::ScreeningProcessor::setHitCallback

(

const HitCallbackFunction &

func

)

Sets the callback that is invoked for every alignment hit produced by process().

Parameters

func	The hit-callback function.

getHitCallback()

const HitCallbackFunction& CDPL::Shape::ScreeningProcessor::getHitCallback

(

)

const

Returns the currently configured hit callback.

Returns

A const reference to the hit-callback function.

getSettings() [1/2]

const ScreeningSettings& CDPL::Shape::ScreeningProcessor::getSettings

(

)

const

Returns the current screening settings.

Returns

A const reference to the screening settings.

getSettings() [2/2]

ScreeningSettings& CDPL::Shape::ScreeningProcessor::getSettings

(

)

Returns the current screening settings (mutable).

Returns

A reference to the screening settings.

clearQuerySet()

void CDPL::Shape::ScreeningProcessor::clearQuerySet

(

)

Removes all query molecules.

addQuery()

void CDPL::Shape::ScreeningProcessor::addQuery

(

const Chem::MolecularGraph &

molgraph

)

Adds molgraph to the query set.

Parameters

molgraph

The query molecule.

getQuerySetSize()

std::size_t CDPL::Shape::ScreeningProcessor::getQuerySetSize

(

)

const

Returns the number of query molecules.

Returns

The number of query molecules.

getQuery()

const Chem::MolecularGraph& CDPL::Shape::ScreeningProcessor::getQuery

(

std::size_t

idx

)

const

Returns the query molecule at index idx.

Parameters

idx	The zero-based index of the query molecule.

Returns

A const reference to the query molecule.

Exceptions

Base::IndexError

if the number of query molecules is zero or idx is not in the range [0, getQuerySetSize() - 1].

getQuerySetBegin()

ConstMolecularGraphIterator CDPL::Shape::ScreeningProcessor::getQuerySetBegin

(

)

const

Returns a constant iterator pointing to the first query molecule.

Returns

A constant iterator pointing to the first query molecule.

getQuerySetEnd()

ConstMolecularGraphIterator CDPL::Shape::ScreeningProcessor::getQuerySetEnd

(

)

const

Returns a constant iterator pointing one past the last query molecule.

Returns

A constant iterator pointing one past the last query molecule.

process()

bool CDPL::Shape::ScreeningProcessor::process

(

const Chem::MolecularGraph &

molgraph

)

Processes the database molecule molgraph, aligning it against all query molecules.

Parameters

molgraph

The database molecule.

Returns

true if at least one alignment hit was produced for molgraph, and false otherwise.

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

• Shape/ScreeningProcessor.hpp