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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CONFGEN_FRAGMENTLIBRARYGENERATOR_HPP
30 #define CDPL_CONFGEN_FRAGMENTLIBRARYGENERATOR_HPP
91 void removeNewLibraryEntry()
const;
98 std::ostringstream smilesStream;
100 std::size_t numGenConfs;
105 #endif // CDPL_CONFGEN_FRAGMENTLIBRARYGENERATOR_HPP
unsigned int process(const Chem::MolecularGraph &frag, const Chem::MolecularGraph &parent)
const FragmentConformerGeneratorSettings & getSettings() const
FragmentLibraryGenerator(const FragmentLibrary::SharedPointer &lib)
void setLogMessageCallback(const LogMessageCallbackFunction &func)
const LogMessageCallbackFunction & getLogMessageCallback() const
std::shared_ptr< FragmentLibrary > SharedPointer
Definition: FragmentLibrary.hpp:54
MolecularGraph.
Definition: MolecularGraph.hpp:52
FragmentConformerGeneratorSettings & getSettings()
const CallbackFunction & getAbortCallback() const
CanonicalFragment.
Definition: CanonicalFragment.hpp:54
Definition of the preprocessor macro CDPL_CONFGEN_API.
FragmentLibraryGenerator()
void setFragmentLibrary(const FragmentLibrary::SharedPointer &lib)
const FragmentLibrary::SharedPointer & getFragmentLibrary() const
#define CDPL_CONFGEN_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
std::function< void(const std::string &)> LogMessageCallbackFunction
A generic wrapper class used to store a user-defined callback functions.
Definition: LogMessageCallbackFunction.hpp:45
std::shared_ptr< FragmentLibraryEntry > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated FragmentLibraryEntry instances.
Definition: FragmentLibraryEntry.hpp:59
Definition of the class CDPL::ConfGen::CanonicalFragment.
void setTimeoutCallback(const CallbackFunction &func)
A writer for molecular graph data in the Daylight SMILES [SMILES] format.
Definition: SMILESMolecularGraphWriter.hpp:130
The namespace of the Chemical Data Processing Library.
std::uint64_t getLibraryEntryHashCode() const
void setAbortCallback(const CallbackFunction &func)
Definition of the class CDPL::Chem::SMILESMolecularGraphWriter.
const CallbackFunction & getTimeoutCallback() const
Definition of the class CDPL::ConfGen::FragmentLibrary.
std::size_t getNumGeneratedConformers() const
std::function< bool()> CallbackFunction
A generic wrapper class used to store a user-defined callback functions (see [FUNWRP]).
Definition: CallbackFunction.hpp:44
FragmentLibraryGenerator.
Definition: FragmentLibraryGenerator.hpp:51