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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_SHAPE_SCREENINGPROCESSOR_HPP
30 #define CDPL_SHAPE_SCREENINGPROCESSOR_HPP
37 #include <boost/iterator/indirect_iterator.hpp>
58 class AlignmentResult;
63 typedef std::vector<const Chem::MolecularGraph*> MolecularGraphList;
104 void applyShapeGenSettings(
bool query);
105 void applyAlignmentSettings();
114 MolecularGraphList queryList;
120 #endif // CDPL_SHAPE_SCREENINGPROCESSOR_HPP
ColorFeatureType
Definition: ScreeningSettings.hpp:65
Definition of the class CDPL::Shape::FastGaussianShapeAlignment.
std::size_t getQuerySetSize() const
ConstMolecularGraphIterator getQuerySetBegin() const
Definition: FastGaussianShapeAlignment.hpp:60
ConstMolecularGraphIterator getQuerySetEnd() const
std::shared_ptr< ScreeningProcessor > SharedPointer
Definition: Shape/ScreeningProcessor.hpp:66
Definition of the class CDPL::Shape::ScreeningSettings.
std::function< void(const Chem::MolecularGraph &, const Chem::MolecularGraph &, const AlignmentResult &)> HitCallbackFunction
Definition: Shape/ScreeningProcessor.hpp:68
Definition of the class CDPL::Shape::GaussianShapeGenerator.
ScreeningProcessor(const Chem::MolecularGraph &query)
void setHitCallback(const HitCallbackFunction &func)
MolecularGraph.
Definition: MolecularGraph.hpp:52
const Chem::MolecularGraph & getQuery(std::size_t idx) const
void addQuery(const Chem::MolecularGraph &molgraph)
#define CDPL_SHAPE_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
const ScreeningSettings & getSettings() const
The namespace of the Chemical Data Processing Library.
Definition of the preprocessor macro CDPL_SHAPE_API.
Definition of the class CDPL::Pharm::DefaultPharmacophoreGenerator.
bool process(const Chem::MolecularGraph &molgraph)
boost::indirect_iterator< MolecularGraphList::const_iterator, const Chem::MolecularGraph > ConstMolecularGraphIterator
Definition: Shape/ScreeningProcessor.hpp:67
Definition: AlignmentResult.hpp:45
DefaultPharmacophoreGenerator.
Definition: DefaultPharmacophoreGenerator.hpp:48
ScreeningSettings & getSettings()
Definition: Shape/ScreeningProcessor.hpp:61
const HitCallbackFunction & getHitCallback() const
Definition: GaussianShapeGenerator.hpp:54
Definition: ScreeningSettings.hpp:48