Chemical Data Processing Library C++ API - Version 1.1.1
|
HBondDonorFeatureGenerator. More...
#include <HBondDonorFeatureGenerator.hpp>
Public Member Functions | |
HBondDonorFeatureGenerator (bool static_h_bonds) | |
Constructs the HBondDonorFeatureGenerator instance. More... | |
HBondDonorFeatureGenerator (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm, bool static_h_bonds) | |
Perceives the hydrogen bond donor features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm. More... | |
Public Member Functions inherited from CDPL::Pharm::PatternBasedFeatureGenerator | |
PatternBasedFeatureGenerator () | |
Constructs the PatternBasedFeatureGenerator instance. More... | |
PatternBasedFeatureGenerator (const PatternBasedFeatureGenerator &gen) | |
Constructs a copy of the PatternBasedFeatureGenerator instance gen. More... | |
virtual | ~PatternBasedFeatureGenerator () |
Virtual destructor. More... | |
void | addIncludePattern (const Chem::MolecularGraph::SharedPointer &pattern, unsigned int type, double tol, unsigned int geom, double length=1.0) |
Appends a new feature include pattern to the current set of patterns. More... | |
void | addExcludePattern (const Chem::MolecularGraph::SharedPointer &pattern) |
Appends a new feature include pattern to the current set of patterns. More... | |
void | clearIncludePatterns () |
Clears the current set of include patterns. More... | |
void | clearExcludePatterns () |
Clears the current set of exclude patterns. More... | |
void | generate (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm) |
Perceives pharmacophore features according to the specified include/exclude patterns and adds them to the pharmacophore pharm. More... | |
PatternBasedFeatureGenerator & | operator= (const PatternBasedFeatureGenerator &gen) |
Replaces the current set include/exclude patterns by the patterns in the PatternBasedFeatureGenerator instance gen. More... | |
FeatureGenerator::SharedPointer | clone () const |
Public Member Functions inherited from CDPL::Pharm::FeatureGenerator | |
FeatureGenerator () | |
Constructs the FeatureGenerator instance. More... | |
virtual | ~FeatureGenerator () |
virtual void | setAtom3DCoordinatesFunction (const Chem::Atom3DCoordinatesFunction &func) |
Specifies a function for the retrieval of atom 3D-coordinates. More... | |
const Chem::Atom3DCoordinatesFunction & | getAtom3DCoordinatesFunction () const |
Returns the function that was registered for the retrieval of atom 3D-coordinates. More... | |
CDPL::Pharm::HBondDonorFeatureGenerator::HBondDonorFeatureGenerator | ( | bool | static_h_bonds | ) |
Constructs the HBondDonorFeatureGenerator
instance.
static_h_bonds | true if hydrogens on donor atoms connected via rotatable bonds should be considered static and emitted features modeled as defined vectors, and false otherwise. |
CDPL::Pharm::HBondDonorFeatureGenerator::HBondDonorFeatureGenerator | ( | const Chem::MolecularGraph & | molgraph, |
Pharmacophore & | pharm, | ||
bool | static_h_bonds | ||
) |
Perceives the hydrogen bond donor features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm.
molgraph | The molecular graph for which to perceive the features. |
pharm | The output pharmacophore where to add the generated features. |
static_h_bonds | true if hydrogens on donor atoms connected via rotatable bonds should be considered static and emitted features modeled as defined vectors, and false otherwise. |