Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
CDPL::Pharm::HBondDonorFeatureGenerator Class Reference

HBondDonorFeatureGenerator. More...

#include <HBondDonorFeatureGenerator.hpp>

+ Inheritance diagram for CDPL::Pharm::HBondDonorFeatureGenerator:

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...
 
PatternBasedFeatureGeneratoroperator= (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::Atom3DCoordinatesFunctiongetAtom3DCoordinatesFunction () const
 Returns the function that was registered for the retrieval of atom 3D-coordinates. More...
 

Additional Inherited Members

- Public Types inherited from CDPL::Pharm::PatternBasedFeatureGenerator
enum  PatternAtomLabelFlag {
  FEATURE_ATOM_FLAG = 0x01,
  POS_REF_ATOM_FLAG = 0x02,
  GEOM_REF_ATOM1_FLAG = 0x04,
  GEOM_REF_ATOM2_FLAG = 0x08
}
 
typedef std::shared_ptr< PatternBasedFeatureGeneratorSharedPointer
 
- Public Types inherited from CDPL::Pharm::FeatureGenerator
typedef std::shared_ptr< FeatureGeneratorSharedPointer
 
- Protected Types inherited from CDPL::Pharm::PatternBasedFeatureGenerator
typedef std::vector< const Chem::Atom * > AtomList
 
- Protected Member Functions inherited from CDPL::Pharm::PatternBasedFeatureGenerator
double calcVecFeatureOrientation (const AtomList &, const AtomList &, Math::Vector3D &) const
 
bool calcPlaneFeatureOrientation (const AtomList &, Math::Vector3D &, Math::Vector3D &)
 
bool calcCentroid (const AtomList &, Math::Vector3D &) const
 
virtual void addNonPatternFeatures (const Chem::MolecularGraph &molgraph, Pharmacophore &pharm)
 
bool isContainedInIncMatchList (const Util::BitSet &) const
 
bool isContainedInExMatchList (const Util::BitSet &) const
 
- Protected Member Functions inherited from CDPL::Pharm::FeatureGenerator
 FeatureGenerator (const FeatureGenerator &gen)
 Constructs a copy of the FeatureGenerator instance gen. More...
 
FeatureGeneratoroperator= (const FeatureGenerator &gen)
 

Detailed Description

HBondDonorFeatureGenerator.

Constructor & Destructor Documentation

◆ HBondDonorFeatureGenerator() [1/2]

CDPL::Pharm::HBondDonorFeatureGenerator::HBondDonorFeatureGenerator ( bool  static_h_bonds)

Constructs the HBondDonorFeatureGenerator instance.

Parameters
static_h_bondstrue if hydrogens on donor atoms connected via rotatable bonds should be considered static and emitted features modeled as defined vectors, and false otherwise.

◆ HBondDonorFeatureGenerator() [2/2]

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.

Parameters
molgraphThe molecular graph for which to perceive the features.
pharmThe output pharmacophore where to add the generated features.
static_h_bondstrue if hydrogens on donor atoms connected via rotatable bonds should be considered static and emitted features modeled as defined vectors, and false otherwise.

The documentation for this class was generated from the following file: