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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_PHARMACOPHOREGENERATOR_HPP
30 #define CDPL_PHARM_PHARMACOPHOREGENERATOR_HPP
132 typedef std::set<unsigned int> EnabledFeatureSet;
133 typedef std::map<unsigned int, FeatureGenerator::SharedPointer> FeatureGeneratorMap;
135 FeatureGeneratorMap featureGeneratorMap;
136 EnabledFeatureSet enabledFeatures;
142 #endif // CDPL_PHARM_PHARMACOPHOREGENERATOR_HPP
Definition of the preprocessor macro CDPL_PHARM_API.
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
void setFeatureGenerator(unsigned int type, const FeatureGenerator::SharedPointer &ftr_gen)
Specifies a Pharm::FeatureGenerator instance that gets used for the generation of the specified type ...
const Chem::Atom3DCoordinatesFunction & getAtom3DCoordinatesFunction() const
Returns the function that was registered for the retrieval of atom 3D-coordinates.
std::shared_ptr< FeatureGenerator > SharedPointer
Definition: FeatureGenerator.hpp:60
FeatureGenerator::SharedPointer getFeatureGenerator(unsigned int type) const
Returns the Pharm::FeatureGenerator instance that was registered for the generation of the specified ...
void setAtom3DCoordinatesFunction(const Chem::Atom3DCoordinatesFunction &func)
Specifies a function for the retrieval of atom 3D-coordinates for feature generation.
MolecularGraph.
Definition: MolecularGraph.hpp:52
void generate(const Chem::MolecularGraph &molgraph, Pharmacophore &pharm, bool append=false)
Perceives the enabled pharmacophore features of the molecular graph a\ molgraph and adds them to the ...
void removeFeatureGenerator(unsigned int type)
Removes the Pharm::FeatureGenerator instance for the specified type of features.
void clearEnabledFeatures()
Disables the generation of all types features.
PharmacophoreGenerator & operator=(const PharmacophoreGenerator &gen)
void enableFeature(unsigned int type, bool enable)
Enables or disables the generation of features of the specified type.
std::shared_ptr< PharmacophoreGenerator > SharedPointer
Definition: PharmacophoreGenerator.hpp:52
Pharmacophore.
Definition: Pharmacophore.hpp:48
std::function< const Math::Vector3D &(const Chem::Atom &)> Atom3DCoordinatesFunction
A generic wrapper class used to store a user-defined Chem::Atom 3D-coordinates function.
Definition: Atom3DCoordinatesFunction.hpp:43
The namespace of the Chemical Data Processing Library.
PharmacophoreGenerator.
Definition: PharmacophoreGenerator.hpp:49
virtual ~PharmacophoreGenerator()
Definition: PharmacophoreGenerator.hpp:61
bool isFeatureEnabled(unsigned int type) const
Tells whether the generation of features of the specified type is currently enabled or disabled.
PharmacophoreGenerator(const PharmacophoreGenerator &gen)
SharedPointer clone() const
Definition of the class CDPL::Pharm::FeatureGenerator.
PharmacophoreGenerator()
Constructs the PharmacophoreGenerator instance.