void setSMILES(const std::string &smiles)
std::vector< ConformerData::SharedPointer > ConformerDataArray
A data type for the storage of dyn. allocated ConfGen::ConformerData objects.
Definition: ConformerDataArray.hpp:46
ConformerData & getConformer(std::size_t idx)
void addConformer(const ConformerData::SharedPointer &conf_data)
ConformerIterator getConformersEnd()
boost::indirect_iterator< ConformerDataArray::iterator, ConformerData > ConformerIterator
Definition: FragmentLibraryEntry.hpp:62
FragmentLibraryEntry()
Constructs an empty FragmentLibraryEntry instance.
ConstConformerIterator begin() const
std::uint64_t getHashCode() const
ConformerIterator getConformersBegin()
FragmentLibraryEntry.
Definition: FragmentLibraryEntry.hpp:53
boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerData > ConstConformerIterator
Definition: FragmentLibraryEntry.hpp:61
ConstConformerIterator end() const
void setHashCode(std::uint64_t hash_code)
std::shared_ptr< FragmentLibraryEntry > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated FragmentLibraryEntry instances.
Definition: FragmentLibraryEntry.hpp:59
ConformerIterator begin()
std::size_t getNumConformers() const
ConstConformerIterator getConformersBegin() const
std::size_t getNumAtoms() const
ConstConformerIterator getConformersEnd() const
const ConformerDataArray & getData() const
const ConformerData & getConformer(std::size_t idx) const
const std::string & getSMILES() const