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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_HYDROPHOBICATOMFEATUREGENERATOR_HPP
30 #define CDPL_PHARM_HYDROPHOBICATOMFEATUREGENERATOR_HPP
56 static constexpr
double DEF_HYD_THRESHOLD = 0.5;
57 static constexpr
double DEF_FEATURE_TOL = 1.5;
159 void getAtomHydrophobicities();
163 unsigned int featureType;
165 unsigned int featureGeom;
172 #endif // CDPL_PHARM_HYDROPHOBICATOMFEATUREGENERATOR_HPP
HydrophobicAtomFeatureGenerator.
Definition: HydrophobicAtomFeatureGenerator.hpp:53
Definition of the preprocessor macro CDPL_PHARM_API.
HydrophobicAtomFeatureGenerator()
Constructs the HydrophobicAtomFeatureGenerator instance.
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
HydrophobicAtomFeatureGenerator(const Chem::MolecularGraph &molgraph, Pharmacophore &pharm)
Perceives hydrophobic group features of the molecular graph a\ molgraph and adds them to the pharmaco...
const unsigned int SPHERE
Definition: FeatureGeometry.hpp:47
std::shared_ptr< FeatureGenerator > SharedPointer
Definition: FeatureGenerator.hpp:60
Atom.
Definition: Atom.hpp:52
void setFeatureType(unsigned int type)
Specifies the value of the feature type property that has to be set on newly generated features.
unsigned int getFeatureType() const
Returns the value of the feature type property that gets set on newly generated features.
void setFeatureGeometry(unsigned int geom)
Specifies the value of the feature geometry property that has to be set on newly generated features.
PatternBasedFeatureGenerator.
Definition: PatternBasedFeatureGenerator.hpp:58
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the class CDPL::Util::Array.
HydrophobicAtomFeatureGenerator(const HydrophobicAtomFeatureGenerator &gen)
Constructs a copy of the HydrophobicAtomFeatureGenerator instance gen.
unsigned int getFeatureGeometry() const
Returns the value of the feature geometry property that gets set on newly generated features.
std::shared_ptr< HydrophobicAtomFeatureGenerator > SharedPointer
Definition: HydrophobicAtomFeatureGenerator.hpp:61
Definition of constants in namespace CDPL::Pharm::FeatureGeometry.
void setFeatureTolerance(double tol)
Specifies the value of the feature tolerance property that has to be set on newly generated features.
~HydrophobicAtomFeatureGenerator()
std::shared_ptr< Fragment > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated Fragment instances.
Definition: Fragment.hpp:61
Pharmacophore.
Definition: Pharmacophore.hpp:48
Definition of the class CDPL::Chem::Fragment.
The namespace of the Chemical Data Processing Library.
Definition of the class CDPL::Pharm::PatternBasedFeatureGenerator.
void setHydrophobicityThreshold(double thresh)
Specifies the minimum hydrophobicity of an atom that is required for the generation of a new feature.
FeatureGenerator::SharedPointer clone() const
Array< double > DArray
An array of double precision floating-point numbers.
Definition: Array.hpp:587
HydrophobicAtomFeatureGenerator & operator=(const HydrophobicAtomFeatureGenerator &gen)
Copies the HydrophobicAtomFeatureGenerator instance gen.
const unsigned int HYDROPHOBIC
Definition: Pharm/FeatureType.hpp:47
double getHydrophobicityThreshold() const
Returns the minimum hydrophobicity of an atom that is required for the generation of a new feature.
Definition of constants in namespace CDPL::Pharm::FeatureType.
double getFeatureTolerance() const
Returns the value of the feature tolerance property that gets set on newly generated features.