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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_DESCR_PHARMACOPHORERDFDESCRIPTORCALCULATOR_HPP
30 #define CDPL_DESCR_PHARMACOPHORERDFDESCRIPTORCALCULATOR_HPP
46 class FeatureContainer;
179 #endif // CDPL_DESCR_PHARMACOPHORERDFDESCRIPTORCALCULATOR_HPP
double getStartRadius() const
Returns the starting value of the radius.
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: RDFCodeCalculator.hpp:74
double getSmoothingFactor() const
Returns the smoothing factor used in the calculation of feature pair RDF contributions.
RDFCodeCalc::Entity3DCoordinatesFunction Feature3DCoordinatesFunction
Definition: PharmacophoreRDFDescriptorCalculator.hpp:62
void setSmoothingFactor(double factor)
Allows to specify the smoothing factor used in the calculation of feature pair RDF contributions.
double getScalingFactor() const
Returns the scaling factor applied to the RDF code elements.
PharmacophoreRDFDescriptorCalculator()
Constructs the PharmacophoreRDFDescriptorCalculator instance.
void setScalingFactor(double factor)
Allows to specify the scaling factor for the RDF code elements.
std::size_t getNumSteps() const
Returns the number of performed radius incrementation steps.
Definition of the class CDPL::Descr::RDFCodeCalculator.
FeatureContainer.
Definition: FeatureContainer.hpp:53
void setStartRadius(double start_radius)
Sets the starting value of the radius.
void setNumSteps(std::size_t num_steps)
Sets the number of desired radius incrementation steps.
void setFeaturePairWeightFunction(const FeaturePairWeightFunction &func)
Allows to specify a custom feature pair weight function.
bool distanceToIntervalsCenterRoundingEnabled() const
Tells whether feature pair distances get rounded to the nearest radius interval centers.
PharmacophoreRDFDescriptorCalculator.
Definition: PharmacophoreRDFDescriptorCalculator.hpp:57
The namespace of the Chemical Data Processing Library.
std::function< double(const Pharm::Feature &, const Pharm::Feature &, unsigned int)> FeaturePairWeightFunction
Definition: PharmacophoreRDFDescriptorCalculator.hpp:63
void setFeature3DCoordinatesFunction(const Feature3DCoordinatesFunction &func)
Allows to specify the feature coordinates function.
void setRadiusIncrement(double radius_inc)
Sets the radius step size between successive RDF code elements.
void enableDistanceToIntervalCenterRounding(bool enable)
Allows to specify whether feature pair distances should be rounded to the nearest radius interval cen...
void calculate(const Pharm::FeatureContainer &cntnr, Math::DVector &descr)
PharmacophoreRDFDescriptorCalculator(const Pharm::FeatureContainer &cntnr, Math::DVector &descr)
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.
double getRadiusIncrement() const
Returns the radius step size between successive RDF code elements.