Chemical Data Processing Library C++ API - Version 1.1.1
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PosIonizableFeatureGenerator. More...
#include <PosIonizableFeatureGenerator.hpp>
Public Member Functions | |
PosIonizableFeatureGenerator (bool chgd_groups_only) | |
Constructs the PosIonizableFeatureGenerator instance. More... | |
PosIonizableFeatureGenerator (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm, bool chgd_groups_only) | |
Perceives the positive ionizable group 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::PosIonizableFeatureGenerator::PosIonizableFeatureGenerator | ( | bool | chgd_groups_only | ) |
Constructs the PosIonizableFeatureGenerator
instance.
CDPL::Pharm::PosIonizableFeatureGenerator::PosIonizableFeatureGenerator | ( | const Chem::MolecularGraph & | molgraph, |
Pharmacophore & | pharm, | ||
bool | chgd_groups_only | ||
) |
Perceives the positive ionizable group 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. |
chgd_groups_only | true if features shall be generated only for charged groups. |