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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_FEATURECONTAINERFUNCTIONS_HPP
30 #define CDPL_PHARM_FEATURECONTAINERFUNCTIONS_HPP
53 class FeatureContainer;
54 class FeatureTypeHistogram;
84 #endif // CDPL_PHARM_FEATURECONTAINERFUNCTIONS_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.
A data type for the storage of feature type histograms of pharmacophores.
Definition: FeatureTypeHistogram.hpp:50
CDPL_PHARM_API const std::string & getName(const FeatureContainer &cntnr)
CDPL_PHARM_API void clearName(FeatureContainer &cntnr)
Fragment.
Definition: Fragment.hpp:52
CDPL_PHARM_API void setName(FeatureContainer &cntnr, const std::string &name)
FeatureContainer.
Definition: FeatureContainer.hpp:53
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
CDPL_PHARM_API void getFeatureAtoms(const FeatureContainer &cntnr, Chem::Fragment &atoms, bool append=false)
CDPL_PHARM_API void transform3DCoordinates(FeatureContainer &cntnr, const Math::Matrix4D &mtx)
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
CDPL_PHARM_API void generateFeatureTypeHistogramString(const FeatureContainer &cntnr, std::string &histo_str)
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
CDPL_PHARM_API void generateFeatureTypeHistogram(const FeatureContainer &cntnr, FeatureTypeHistogram &hist, bool append=false)
CDPL_PHARM_API bool hasName(const FeatureContainer &cntnr)
The namespace of the Chemical Data Processing Library.
CDPL_PHARM_API std::size_t getFeatureCount(const FeatureContainer &cntnr)
Definition of matrix data types.
CDPL_PHARM_API bool checkForExclusionVolumeClashes(const FeatureContainer &ftr_cntnr, const Chem::AtomContainer &atom_cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, const Math::Matrix4D &xform, double vdw_factor=1.0)