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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_FILESCREENINGHITCOLLECTOR_HPP
30 #define CDPL_PHARM_FILESCREENINGHITCOLLECTOR_HPP
101 #endif // CDPL_PHARM_FILESCREENINGHITCOLLECTOR_HPP
Definition of the preprocessor macro CDPL_PHARM_API.
bool outputScoreProperty() const
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Base::DataWriter< Chem::MolecularGraph > MolecularGraphWriter
Definition: FileScreeningHitCollector.hpp:58
FileScreeningHitCollector.
Definition: FileScreeningHitCollector.hpp:55
bool outputMoleculeConfIndexProperty() const
bool outputDBNameProperty() const
Definition of the class CDPL::Math::VectorArray.
bool outputDBMoleculeIndexProperty() const
bool alignHitMolecule() const
Definition of the class CDPL::Pharm::ScreeningProcessor.
BasicMolecule.
Definition: BasicMolecule.hpp:54
MolecularGraphWriter & getDataWriter() const
FileScreeningHitCollector(MolecularGraphWriter &writer)
void outputMoleculeConfIndexProperty(bool output)
void alignHitMolecule(bool align)
Definition: Pharm/ScreeningProcessor.hpp:72
void outputDBNameProperty(bool output)
The namespace of the Chemical Data Processing Library.
void setDataWriter(MolecularGraphWriter &writer)
void outputDBMoleculeIndexProperty(bool output)
Definition of the class CDPL::Chem::BasicMolecule.
bool operator()(const ScreeningProcessor::SearchHit &hit, double score)
void outputScoreProperty(bool output)