CDPL::ConfGen::FragmentLibraryGenerator Class Reference

Driver for populating a ConfGen::FragmentLibrary with conformers of canonicalized molecular fragments. More...

#include <FragmentLibraryGenerator.hpp>

Public Member Functions
	FragmentLibraryGenerator ()
	Constructs the FragmentLibraryGenerator instance without an associated fragment library. More...
	FragmentLibraryGenerator (const FragmentLibrary::SharedPointer &lib)
	Constructs the FragmentLibraryGenerator instance and associates it with lib. More...
	FragmentLibraryGenerator (const FragmentLibraryGenerator &)=delete
FragmentLibraryGenerator &	operator= (const FragmentLibraryGenerator &)=delete
void	setFragmentLibrary (const FragmentLibrary::SharedPointer &lib)
	Sets the fragment library to populate. More...
const FragmentLibrary::SharedPointer &	getFragmentLibrary () const
	Returns the currently associated fragment library. More...
FragmentConformerGeneratorSettings &	getSettings ()
	Returns a reference to the fragment conformer generation settings. More...
const FragmentConformerGeneratorSettings &	getSettings () const
	Returns a const reference to the fragment conformer generation settings. More...
void	setAbortCallback (const CallbackFunction &func)
	Sets the callback invoked periodically to allow conformer generation to be aborted. More...
const CallbackFunction &	getAbortCallback () const
	Returns the currently configured abort-check callback. More...
void	setTimeoutCallback (const CallbackFunction &func)
	Sets the callback invoked periodically to check whether the configured timeout has elapsed. More...
const CallbackFunction &	getTimeoutCallback () const
	Returns the currently configured timeout-check callback. More...
void	setLogMessageCallback (const LogMessageCallbackFunction &func)
	Sets the callback that receives log messages produced during fragment processing. More...
const LogMessageCallbackFunction &	getLogMessageCallback () const
	Returns the currently configured log-message callback. More...
unsigned int	process (const Chem::MolecularGraph &frag, const Chem::MolecularGraph &parent)
	Adds a library entry for the fragment frag of the parent molecular graph parent. More...
std::size_t	getNumGeneratedConformers () const
	Returns the number of conformers generated during the last process() call. More...
std::uint64_t	getLibraryEntryHashCode () const
	Returns the hash code of the library entry created during the last process() call. More...

Detailed Description

Driver for populating a ConfGen::FragmentLibrary with conformers of canonicalized molecular fragments.

For each input fragment the generator constructs the corresponding ConfGen::CanonicalFragment, computes its hash code and SMILES string, generates a representative conformer ensemble using ConfGen::FragmentConformerGenerator and stores the result as a new FragmentLibraryEntry in the associated FragmentLibrary. Already-present entries (identified by hash code) are skipped.

Constructor & Destructor Documentation

FragmentLibraryGenerator() [1/3]

CDPL::ConfGen::FragmentLibraryGenerator::FragmentLibraryGenerator

(

)

Constructs the FragmentLibraryGenerator instance without an associated fragment library.

FragmentLibraryGenerator() [2/3]

CDPL::ConfGen::FragmentLibraryGenerator::FragmentLibraryGenerator

(

const FragmentLibrary::SharedPointer &

lib

)

Constructs the FragmentLibraryGenerator instance and associates it with lib.

Parameters

lib	The fragment library to populate.

FragmentLibraryGenerator() [3/3]

CDPL::ConfGen::FragmentLibraryGenerator::FragmentLibraryGenerator ( const FragmentLibraryGenerator &  )

delete

Member Function Documentation

operator=()

FragmentLibraryGenerator& CDPL::ConfGen::FragmentLibraryGenerator::operator= ( const FragmentLibraryGenerator &  )

delete

setFragmentLibrary()

void CDPL::ConfGen::FragmentLibraryGenerator::setFragmentLibrary

(

const FragmentLibrary::SharedPointer &

lib

)

Sets the fragment library to populate.

Parameters

lib	The new fragment library.

getFragmentLibrary()

const FragmentLibrary::SharedPointer& CDPL::ConfGen::FragmentLibraryGenerator::getFragmentLibrary

(

)

const

Returns the currently associated fragment library.

Returns

A const reference to the fragment library smart pointer.

getSettings() [1/2]

FragmentConformerGeneratorSettings& CDPL::ConfGen::FragmentLibraryGenerator::getSettings

(

)

Returns a reference to the fragment conformer generation settings.

Returns

A reference to the settings.

getSettings() [2/2]

const FragmentConformerGeneratorSettings& CDPL::ConfGen::FragmentLibraryGenerator::getSettings

(

)

const

Returns a const reference to the fragment conformer generation settings.

Returns

A const reference to the settings.

setAbortCallback()

void CDPL::ConfGen::FragmentLibraryGenerator::setAbortCallback

(

const CallbackFunction &

func

)

Sets the callback invoked periodically to allow conformer generation to be aborted.

Parameters

func	The abort-check callback.

getAbortCallback()

const CallbackFunction& CDPL::ConfGen::FragmentLibraryGenerator::getAbortCallback

(

)

const

Returns the currently configured abort-check callback.

Returns

A const reference to the abort-check callback.

setTimeoutCallback()

void CDPL::ConfGen::FragmentLibraryGenerator::setTimeoutCallback

(

const CallbackFunction &

func

)

Sets the callback invoked periodically to check whether the configured timeout has elapsed.

Parameters

func	The timeout-check callback.

getTimeoutCallback()

const CallbackFunction& CDPL::ConfGen::FragmentLibraryGenerator::getTimeoutCallback

(

)

const

Returns the currently configured timeout-check callback.

Returns

A const reference to the timeout-check callback.

setLogMessageCallback()

void CDPL::ConfGen::FragmentLibraryGenerator::setLogMessageCallback

(

const LogMessageCallbackFunction &

func

)

Sets the callback that receives log messages produced during fragment processing.

Parameters

func	The log-message callback.

getLogMessageCallback()

const LogMessageCallbackFunction& CDPL::ConfGen::FragmentLibraryGenerator::getLogMessageCallback

(

)

const

Returns the currently configured log-message callback.

Returns

A const reference to the log-message callback.

process()

unsigned int CDPL::ConfGen::FragmentLibraryGenerator::process	(	const Chem::MolecularGraph &	frag,
		const Chem::MolecularGraph &	parent
	)

Adds a library entry for the fragment frag of the parent molecular graph parent.

Parameters

frag	The fragment to add.
parent	The parent molecular graph the fragment was derived from.

Returns

A status code defined in ConfGen::ReturnCode.

getNumGeneratedConformers()

std::size_t CDPL::ConfGen::FragmentLibraryGenerator::getNumGeneratedConformers

(

)

const

Returns the number of conformers generated during the last process() call.

Returns

The number of generated conformers.

getLibraryEntryHashCode()

std::uint64_t CDPL::ConfGen::FragmentLibraryGenerator::getLibraryEntryHashCode

(

)

const

Returns the hash code of the library entry created during the last process() call.

Returns

The hash code of the library entry.

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

• FragmentLibraryGenerator.hpp