CDPL::ConfGen::FragmentLibraryEntry Class Reference

FragmentLibraryEntry. More...

#include <FragmentLibraryEntry.hpp>

Public Types
typedef std::shared_ptr< FragmentLibraryEntry >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated FragmentLibraryEntry instances. More...
typedef boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerData >	ConstConformerIterator
typedef boost::indirect_iterator< ConformerDataArray::iterator, ConformerData >	ConformerIterator

Public Member Functions
	FragmentLibraryEntry ()
	Constructs an empty FragmentLibraryEntry instance. More...
void	setHashCode (std::uint64_t hash_code)
std::uint64_t	getHashCode () const
void	setSMILES (const std::string &smiles)
const std::string &	getSMILES () const
void	clearConformers ()
std::size_t	getNumAtoms () const
std::size_t	getNumConformers () const
void	addConformer (const ConformerData::SharedPointer &conf_data)
const ConformerData &	getConformer (std::size_t idx) const
ConformerData &	getConformer (std::size_t idx)
ConstConformerIterator	getConformersBegin () const
ConstConformerIterator	getConformersEnd () const
ConformerIterator	getConformersBegin ()
ConformerIterator	getConformersEnd ()
ConstConformerIterator	begin () const
ConstConformerIterator	end () const
ConformerIterator	begin ()
ConformerIterator	end ()
const ConformerDataArray &	getData () const

Detailed Description

FragmentLibraryEntry.

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<FragmentLibraryEntry> CDPL::ConfGen::FragmentLibraryEntry::SharedPointer

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

ConstConformerIterator

typedef boost::indirect_iterator<ConformerDataArray::const_iterator, const ConformerData> CDPL::ConfGen::FragmentLibraryEntry::ConstConformerIterator

ConformerIterator

typedef boost::indirect_iterator<ConformerDataArray::iterator, ConformerData> CDPL::ConfGen::FragmentLibraryEntry::ConformerIterator

Constructor & Destructor Documentation

FragmentLibraryEntry()

CDPL::ConfGen::FragmentLibraryEntry::FragmentLibraryEntry

(

)

Constructs an empty FragmentLibraryEntry instance.

Member Function Documentation

setHashCode()

void CDPL::ConfGen::FragmentLibraryEntry::setHashCode

(

std::uint64_t

hash_code

)

getHashCode()

std::uint64_t CDPL::ConfGen::FragmentLibraryEntry::getHashCode

(

)

const

setSMILES()

void CDPL::ConfGen::FragmentLibraryEntry::setSMILES

(

const std::string &

smiles

)

getSMILES()

const std::string& CDPL::ConfGen::FragmentLibraryEntry::getSMILES

(

)

const

clearConformers()

void CDPL::ConfGen::FragmentLibraryEntry::clearConformers

(

)

getNumAtoms()

std::size_t CDPL::ConfGen::FragmentLibraryEntry::getNumAtoms

(

)

const

getNumConformers()

std::size_t CDPL::ConfGen::FragmentLibraryEntry::getNumConformers

(

)

const

addConformer()

void CDPL::ConfGen::FragmentLibraryEntry::addConformer

(

const ConformerData::SharedPointer &

conf_data

)

getConformer() [1/2]

const ConformerData& CDPL::ConfGen::FragmentLibraryEntry::getConformer

(

std::size_t

idx

)

const

getConformer() [2/2]

ConformerData& CDPL::ConfGen::FragmentLibraryEntry::getConformer

(

std::size_t

idx

)

getConformersBegin() [1/2]

ConstConformerIterator CDPL::ConfGen::FragmentLibraryEntry::getConformersBegin

(

)

const

getConformersEnd() [1/2]

ConstConformerIterator CDPL::ConfGen::FragmentLibraryEntry::getConformersEnd

(

)

const

getConformersBegin() [2/2]

ConformerIterator CDPL::ConfGen::FragmentLibraryEntry::getConformersBegin

(

)

getConformersEnd() [2/2]

ConformerIterator CDPL::ConfGen::FragmentLibraryEntry::getConformersEnd

(

)

begin() [1/2]

ConstConformerIterator CDPL::ConfGen::FragmentLibraryEntry::begin

(

)

const

end() [1/2]

ConstConformerIterator CDPL::ConfGen::FragmentLibraryEntry::end

(

)

const

begin() [2/2]

ConformerIterator CDPL::ConfGen::FragmentLibraryEntry::begin

(

)

end() [2/2]

ConformerIterator CDPL::ConfGen::FragmentLibraryEntry::end

(

)

getData()

const ConformerDataArray& CDPL::ConfGen::FragmentLibraryEntry::getData

(

)

const

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

• FragmentLibraryEntry.hpp