Chemical Data Processing Library C++ API - Version 1.1.1
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Declaration of functions that operate on Pharm::FeatureContainer instances. More...
#include <cstddef>
#include <string>
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"
#include "CDPL/Math/Matrix.hpp"
Go to the source code of this file.
Namespaces | |
CDPL | |
The namespace of the Chemical Data Processing Library. | |
CDPL::Chem | |
Contains classes and functions related to chemistry. | |
CDPL::Pharm | |
Contains classes and functions related to pharmacophore perception and pharmacophore applications. | |
Functions | |
CDPL_PHARM_API const std::string & | CDPL::Pharm::getName (const FeatureContainer &cntnr) |
CDPL_PHARM_API void | CDPL::Pharm::setName (FeatureContainer &cntnr, const std::string &name) |
CDPL_PHARM_API void | CDPL::Pharm::clearName (FeatureContainer &cntnr) |
CDPL_PHARM_API bool | CDPL::Pharm::hasName (const FeatureContainer &cntnr) |
CDPL_PHARM_API std::size_t | CDPL::Pharm::getFeatureCount (const FeatureContainer &cntnr) |
CDPL_PHARM_API std::size_t | CDPL::Pharm::getFeatureCount (const FeatureContainer &cntnr, unsigned int type) |
CDPL_PHARM_API void | CDPL::Pharm::generateFeatureTypeHistogram (const FeatureContainer &cntnr, FeatureTypeHistogram &hist, bool append=false) |
CDPL_PHARM_API void | CDPL::Pharm::generateFeatureTypeHistogramString (const FeatureContainer &cntnr, std::string &histo_str) |
CDPL_PHARM_API void | CDPL::Pharm::transform3DCoordinates (FeatureContainer &cntnr, const Math::Matrix4D &mtx) |
CDPL_PHARM_API bool | CDPL::Pharm::checkForExclusionVolumeClashes (const FeatureContainer &ftr_cntnr, const Chem::AtomContainer &atom_cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, const Math::Matrix4D &xform, double vdw_factor=1.0) |
CDPL_PHARM_API void | CDPL::Pharm::getFeatureAtoms (const FeatureContainer &cntnr, Chem::Fragment &atoms, bool append=false) |
Declaration of functions that operate on Pharm::FeatureContainer instances.