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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_DESCR_PHARMACOPHOREAUTOCORR3DDESCRIPTORCALCULATOR_HPP
30 #define CDPL_DESCR_PHARMACOPHOREAUTOCORR3DDESCRIPTORCALCULATOR_HPP
46 class FeatureContainer;
137 #endif // CDPL_DESCR_PHARMACOPHOREAUTOCORR3DDESCRIPTORCALCULATOR_HPP
PharmacophoreAutoCorr3DDescriptorCalculator()
Constructs the PharmacophoreAutoCorr3DDescriptorCalculator instance.
void setRadiusIncrement(double radius_inc)
Sets the radius step size between successive descriptor vector elements.
void setFeature3DCoordinatesFunction(const Feature3DCoordinatesFunction &func)
Allows to specify the feature coordinates function.
double getStartRadius() const
Returns the starting value of the radius.
void calculate(const Pharm::FeatureContainer &cntnr, Math::DVector &descr)
void setFeaturePairWeightFunction(const FeaturePairWeightFunction &func)
Allows to specify a custom feature pair weight function.
std::function< double(const Pharm::Feature &, const Pharm::Feature &, unsigned int)> FeaturePairWeightFunction
Definition: PharmacophoreAutoCorr3DDescriptorCalculator.hpp:62
void setStartRadius(double start_radius)
Sets the starting value of the radius.
PharmacophoreAutoCorr3DDescriptorCalculator(const Pharm::FeatureContainer &cntnr, Math::DVector &descr)
FeatureContainer.
Definition: FeatureContainer.hpp:53
Definition of the class CDPL::Descr::AutoCorrelation3DVectorCalculator.
void setNumSteps(std::size_t num_steps)
Sets the number of desired radius incrementation steps.
PharmacophoreAutoCorr3DDescriptorCalculator.
Definition: PharmacophoreAutoCorr3DDescriptorCalculator.hpp:56
std::function< const Math::Vector3D &(const EntityType &)> Entity3DCoordinatesFunction
Type of the generic functor class used to store a user-defined entity 3D coordinates function.
Definition: AutoCorrelation3DVectorCalculator.hpp:73
AutoCorr3DVectorCalculator::Entity3DCoordinatesFunction Feature3DCoordinatesFunction
Definition: PharmacophoreAutoCorr3DDescriptorCalculator.hpp:61
std::size_t getNumSteps() const
Returns the number of performed radius incrementation steps.
The namespace of the Chemical Data Processing Library.
double getRadiusIncrement() const
Returns the radius step size between successive AutoCorr3D code elements.
Definition of the preprocessor macro CDPL_DESCR_API.
Feature.
Definition: Feature.hpp:48
#define CDPL_DESCR_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Definition of vector data types.