Chemical Data Processing Library C++ API - Version 1.1.1
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DefaultPharmacophoreGenerator. More...
#include <DefaultPharmacophoreGenerator.hpp>
Public Types | |
enum | Configuration { PI_NI_ON_CHARGED_GROUPS_ONLY = 0x1, STATIC_H_DONORS = 0x2, DEFAULT_CONFIG = 0 } |
Flags controlling feature generation. More... | |
Public Types inherited from CDPL::Pharm::PharmacophoreGenerator | |
typedef std::shared_ptr< PharmacophoreGenerator > | SharedPointer |
Public Member Functions | |
DefaultPharmacophoreGenerator (int config=DEFAULT_CONFIG) | |
Constructs the DefaultPharmacophoreGenerator instance. More... | |
DefaultPharmacophoreGenerator (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm, int config=DEFAULT_CONFIG) | |
Perceives all pharmacophore features of the molecular graph a\ molgraph and adds them to the pharmacophore pharm. More... | |
void | applyConfiguration (int config) |
Public Member Functions inherited from CDPL::Pharm::PharmacophoreGenerator | |
PharmacophoreGenerator () | |
Constructs the PharmacophoreGenerator instance. More... | |
PharmacophoreGenerator (const PharmacophoreGenerator &gen) | |
virtual | ~PharmacophoreGenerator () |
PharmacophoreGenerator & | operator= (const PharmacophoreGenerator &gen) |
void | enableFeature (unsigned int type, bool enable) |
Enables or disables the generation of features of the specified type. More... | |
bool | isFeatureEnabled (unsigned int type) const |
Tells whether the generation of features of the specified type is currently enabled or disabled. More... | |
void | clearEnabledFeatures () |
Disables the generation of all types features. More... | |
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 of features. More... | |
void | removeFeatureGenerator (unsigned int type) |
Removes the Pharm::FeatureGenerator instance for the specified type of features. More... | |
FeatureGenerator::SharedPointer | getFeatureGenerator (unsigned int type) const |
Returns the Pharm::FeatureGenerator instance that was registered for the generation of the specified type of features. More... | |
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 pharmacophore pharm. More... | |
void | setAtom3DCoordinatesFunction (const Chem::Atom3DCoordinatesFunction &func) |
Specifies a function for the retrieval of atom 3D-coordinates for feature generation. More... | |
const Chem::Atom3DCoordinatesFunction & | getAtom3DCoordinatesFunction () const |
Returns the function that was registered for the retrieval of atom 3D-coordinates. More... | |
SharedPointer | clone () const |
Flags controlling feature generation.
CDPL::Pharm::DefaultPharmacophoreGenerator::DefaultPharmacophoreGenerator | ( | int | config = DEFAULT_CONFIG | ) |
Constructs the DefaultPharmacophoreGenerator
instance.
CDPL::Pharm::DefaultPharmacophoreGenerator::DefaultPharmacophoreGenerator | ( | const Chem::MolecularGraph & | molgraph, |
Pharmacophore & | pharm, | ||
int | config = DEFAULT_CONFIG |
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) |
Perceives all pharmacophore 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. |
config | Feature generation configuration. |
void CDPL::Pharm::DefaultPharmacophoreGenerator::applyConfiguration | ( | int | config | ) |