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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94SYMBOLICATOMTYPEPATTERNTABLE_HPP
30 #define CDPL_FORCEFIELD_MMFF94SYMBOLICATOMTYPEPATTERNTABLE_HPP
55 typedef std::vector<Entry> DataStorage;
58 typedef std::shared_ptr<MMFF94SymbolicAtomTypePatternTable>
SharedPointer;
126 #endif // CDPL_FORCEFIELD_MMFF94SYMBOLICATOMTYPEPATTERNTABLE_HPP
std::shared_ptr< MolecularGraph > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated MolecularGraph instances.
Definition: MolecularGraph.hpp:58
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
static const SharedPointer & get()
void removeEntry(std::size_t idx)
DataStorage::iterator EntryIterator
Definition: MMFF94SymbolicAtomTypePatternTable.hpp:61
const Chem::MolecularGraph::SharedPointer & getPattern() const
Definition: MMFF94SymbolicAtomTypePatternTable.hpp:49
bool isFallbackType() const
Entry(const Chem::MolecularGraph::SharedPointer &ptn, const std::string &sym_type, bool fallback)
ConstEntryIterator getEntriesEnd() const
ConstEntryIterator begin() const
std::size_t getNumEntries() const
EntryIterator removeEntry(const EntryIterator &it)
ConstEntryIterator end() const
std::shared_ptr< MMFF94SymbolicAtomTypePatternTable > SharedPointer
Definition: MMFF94SymbolicAtomTypePatternTable.hpp:58
const std::string & getSymbolicType() const
EntryIterator getEntriesBegin()
MMFF94SymbolicAtomTypePatternTable()
void addEntry(const Chem::MolecularGraph::SharedPointer &ptn, const std::string &sym_type, bool fallback)
Definition of the class CDPL::Chem::MolecularGraph.
DataStorage::const_iterator ConstEntryIterator
Definition: MMFF94SymbolicAtomTypePatternTable.hpp:60
The namespace of the Chemical Data Processing Library.
static void set(const SharedPointer &table)
void load(std::istream &is)
EntryIterator getEntriesEnd()
Definition: MMFF94SymbolicAtomTypePatternTable.hpp:64
ConstEntryIterator getEntriesBegin() const
const Entry & getEntry(std::size_t idx) const
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.