#include <FragmentLibraryGenerator.hpp>

Public Member Functions
	FragmentLibraryGenerator ()

	FragmentLibraryGenerator (const FragmentLibrary::SharedPointer &lib)

void	setFragmentLibrary (const FragmentLibrary::SharedPointer &lib)

const FragmentLibrary::SharedPointer &	getFragmentLibrary () const

FragmentConformerGeneratorSettings &	getSettings ()

const FragmentConformerGeneratorSettings &	getSettings () const

void	setAbortCallback (const CallbackFunction &func)

const CallbackFunction &	getAbortCallback () const

void	setTimeoutCallback (const CallbackFunction &func)

const CallbackFunction &	getTimeoutCallback () const

void	setLogMessageCallback (const LogMessageCallbackFunction &func)

const LogMessageCallbackFunction &	getLogMessageCallback () const

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

std::size_t	getNumGeneratedConformers () const

std::uint64_t	getLibraryEntryHashCode () const

Detailed Description

FragmentLibraryGenerator.

Constructor & Destructor Documentation

◆ FragmentLibraryGenerator() [1/2]

CDPL::ConfGen::FragmentLibraryGenerator::FragmentLibraryGenerator ( )

◆ FragmentLibraryGenerator() [2/2]

CDPL::ConfGen::FragmentLibraryGenerator::FragmentLibraryGenerator ( const FragmentLibrary::SharedPointer & lib )

Member Function Documentation

◆ setFragmentLibrary()

void CDPL::ConfGen::FragmentLibraryGenerator::setFragmentLibrary ( const FragmentLibrary::SharedPointer & lib )

◆ getFragmentLibrary()

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

◆ getSettings() [1/2]

FragmentConformerGeneratorSettings& CDPL::ConfGen::FragmentLibraryGenerator::getSettings ( )

◆ getSettings() [2/2]

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

◆ setAbortCallback()

void CDPL::ConfGen::FragmentLibraryGenerator::setAbortCallback ( const CallbackFunction & func )

◆ getAbortCallback()

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

◆ setTimeoutCallback()

void CDPL::ConfGen::FragmentLibraryGenerator::setTimeoutCallback ( const CallbackFunction & func )

◆ getTimeoutCallback()

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

◆ setLogMessageCallback()

void CDPL::ConfGen::FragmentLibraryGenerator::setLogMessageCallback ( const LogMessageCallbackFunction & func )

◆ getLogMessageCallback()

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

◆ process()

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

◆ getNumGeneratedConformers()

std::size_t CDPL::ConfGen::FragmentLibraryGenerator::getNumGeneratedConformers ( ) const

◆ getLibraryEntryHashCode()

std::uint64_t CDPL::ConfGen::FragmentLibraryGenerator::getLibraryEntryHashCode ( ) const

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

FragmentLibraryGenerator.hpp

Public Member Functions