Chemical Data Processing Library C++ API - Version 1.1.1
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#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 |
typedef std::shared_ptr<FragmentLibraryEntry> CDPL::ConfGen::FragmentLibraryEntry::SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated FragmentLibraryEntry
instances.
typedef boost::indirect_iterator<ConformerDataArray::const_iterator, const ConformerData> CDPL::ConfGen::FragmentLibraryEntry::ConstConformerIterator |
typedef boost::indirect_iterator<ConformerDataArray::iterator, ConformerData> CDPL::ConfGen::FragmentLibraryEntry::ConformerIterator |
CDPL::ConfGen::FragmentLibraryEntry::FragmentLibraryEntry | ( | ) |
Constructs an empty FragmentLibraryEntry
instance.
void CDPL::ConfGen::FragmentLibraryEntry::setHashCode | ( | std::uint64_t | hash_code | ) |
std::uint64_t CDPL::ConfGen::FragmentLibraryEntry::getHashCode | ( | ) | const |
void CDPL::ConfGen::FragmentLibraryEntry::setSMILES | ( | const std::string & | smiles | ) |
const std::string& CDPL::ConfGen::FragmentLibraryEntry::getSMILES | ( | ) | const |
void CDPL::ConfGen::FragmentLibraryEntry::clearConformers | ( | ) |
std::size_t CDPL::ConfGen::FragmentLibraryEntry::getNumAtoms | ( | ) | const |
std::size_t CDPL::ConfGen::FragmentLibraryEntry::getNumConformers | ( | ) | const |
void CDPL::ConfGen::FragmentLibraryEntry::addConformer | ( | const ConformerData::SharedPointer & | conf_data | ) |
const ConformerData& CDPL::ConfGen::FragmentLibraryEntry::getConformer | ( | std::size_t | idx | ) | const |
ConformerData& CDPL::ConfGen::FragmentLibraryEntry::getConformer | ( | std::size_t | idx | ) |
ConstConformerIterator CDPL::ConfGen::FragmentLibraryEntry::getConformersBegin | ( | ) | const |
ConstConformerIterator CDPL::ConfGen::FragmentLibraryEntry::getConformersEnd | ( | ) | const |
ConformerIterator CDPL::ConfGen::FragmentLibraryEntry::getConformersBegin | ( | ) |
ConformerIterator CDPL::ConfGen::FragmentLibraryEntry::getConformersEnd | ( | ) |
ConstConformerIterator CDPL::ConfGen::FragmentLibraryEntry::begin | ( | ) | const |
ConstConformerIterator CDPL::ConfGen::FragmentLibraryEntry::end | ( | ) | const |
ConformerIterator CDPL::ConfGen::FragmentLibraryEntry::begin | ( | ) |
ConformerIterator CDPL::ConfGen::FragmentLibraryEntry::end | ( | ) |
const ConformerDataArray& CDPL::ConfGen::FragmentLibraryEntry::getData | ( | ) | const |