Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::ConfGen::FragmentLibraryEntry Class Reference

FragmentLibraryEntry. More...

#include <FragmentLibraryEntry.hpp>

Public Types

typedef std::shared_ptr< FragmentLibraryEntrySharedPointer
 A reference-counted smart pointer [SHPTR] for dynamically allocated FragmentLibraryEntry instances. More...
 
typedef boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerDataConstConformerIterator
 
typedef boost::indirect_iterator< ConformerDataArray::iterator, ConformerDataConformerIterator
 

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 ConformerDatagetConformer (std::size_t idx) const
 
ConformerDatagetConformer (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 ConformerDataArraygetData () const
 

Detailed Description

FragmentLibraryEntry.

Member Typedef Documentation

◆ 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

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