RDKit
Open-source cheminformatics and machine learning.
RDKit::MolChemicalFeature Class Reference

#include <MolChemicalFeature.h>

Inheritance diagram for RDKit::MolChemicalFeature:
ChemicalFeatures::ChemicalFeature

Public Types

typedef std::vector< const Atom * > AtomPtrContainer
 
typedef AtomPtrContainer::const_iterator AtomPtrContainer_CI
 

Public Member Functions

 MolChemicalFeature (const ROMol *mol, const MolChemicalFeatureFactory *factory, const MolChemicalFeatureDef *fdef, int id=-1)
 Constructor. More...
 
 ~MolChemicalFeature ()
 
const std::string & getFamily () const
 return the name of the feature's family More...
 
const std::string & getType () const
 return the name of the feature's type More...
 
RDGeom::Point3D getPos () const
 return the position of the feature (obtained from from the associated conformation More...
 
RDGeom::Point3D getPos (int confId) const
 return the position of the feature (obtained from from the requested conformation from the associated molecule) More...
 
const MolChemicalFeatureFactorygetFactory () const
 return a pointer to our feature factory More...
 
const ROMolgetMol () const
 return a pointer to our associated molecule More...
 
const MolChemicalFeatureDefgetFeatDef () const
 return a pointer to our feature definition More...
 
int getId () const
 returns the active conformer (in the associated molecule) More...
 
unsigned int getNumAtoms () const
 returns the number of atoms defining the feature More...
 
void setActiveConformer (int confId)
 sets the active conformer (in the associated molecule) More...
 
int getActiveConformer () const
 returns the active conformer (in the associated molecule) More...
 
void clearCache ()
 clears out the internal position cache More...
 
const AtomPtrContainergetAtoms () const
 returns our atom container of More...
 
AtomPtrContainer::const_iterator beginAtoms () const
 
AtomPtrContainer::const_iterator endAtoms () const
 
- Public Member Functions inherited from ChemicalFeatures::ChemicalFeature
 ChemicalFeature ()
 
virtual ~ChemicalFeature ()
 

Friends

class MolChemicalFeatureFactory
 

Detailed Description

Definition at line 25 of file MolChemicalFeature.h.

Member Typedef Documentation

typedef std::vector<const Atom *> RDKit::MolChemicalFeature::AtomPtrContainer

Definition at line 29 of file MolChemicalFeature.h.

typedef AtomPtrContainer::const_iterator RDKit::MolChemicalFeature::AtomPtrContainer_CI

Definition at line 30 of file MolChemicalFeature.h.

Constructor & Destructor Documentation

RDKit::MolChemicalFeature::MolChemicalFeature ( const ROMol mol,
const MolChemicalFeatureFactory factory,
const MolChemicalFeatureDef fdef,
int  id = -1 
)
inline

Constructor.

Definition at line 33 of file MolChemicalFeature.h.

RDKit::MolChemicalFeature::~MolChemicalFeature ( )
inline

Definition at line 41 of file MolChemicalFeature.h.

References getFamily(), getPos(), and getType().

Member Function Documentation

AtomPtrContainer::const_iterator RDKit::MolChemicalFeature::beginAtoms ( ) const
inline

Definition at line 78 of file MolChemicalFeature.h.

void RDKit::MolChemicalFeature::clearCache ( )
inline

clears out the internal position cache

Definition at line 74 of file MolChemicalFeature.h.

AtomPtrContainer::const_iterator RDKit::MolChemicalFeature::endAtoms ( ) const
inline

Definition at line 81 of file MolChemicalFeature.h.

int RDKit::MolChemicalFeature::getActiveConformer ( ) const
inline

returns the active conformer (in the associated molecule)

Definition at line 71 of file MolChemicalFeature.h.

const AtomPtrContainer& RDKit::MolChemicalFeature::getAtoms ( ) const
inline

returns our atom container of

Definition at line 77 of file MolChemicalFeature.h.

const MolChemicalFeatureFactory* RDKit::MolChemicalFeature::getFactory ( ) const
inline

return a pointer to our feature factory

Definition at line 55 of file MolChemicalFeature.h.

const std::string& RDKit::MolChemicalFeature::getFamily ( ) const
virtual

return the name of the feature's family

Implements ChemicalFeatures::ChemicalFeature.

Referenced by ~MolChemicalFeature().

const MolChemicalFeatureDef* RDKit::MolChemicalFeature::getFeatDef ( ) const
inline

return a pointer to our feature definition

Definition at line 59 of file MolChemicalFeature.h.

int RDKit::MolChemicalFeature::getId ( ) const
inlinevirtual

returns the active conformer (in the associated molecule)

Implements ChemicalFeatures::ChemicalFeature.

Definition at line 62 of file MolChemicalFeature.h.

const ROMol* RDKit::MolChemicalFeature::getMol ( ) const
inline

return a pointer to our associated molecule

Definition at line 57 of file MolChemicalFeature.h.

unsigned int RDKit::MolChemicalFeature::getNumAtoms ( ) const
inline

returns the number of atoms defining the feature

Definition at line 65 of file MolChemicalFeature.h.

References setActiveConformer().

RDGeom::Point3D RDKit::MolChemicalFeature::getPos ( ) const
virtual

return the position of the feature (obtained from from the associated conformation

Implements ChemicalFeatures::ChemicalFeature.

Referenced by ~MolChemicalFeature().

RDGeom::Point3D RDKit::MolChemicalFeature::getPos ( int  confId) const

return the position of the feature (obtained from from the requested conformation from the associated molecule)

const std::string& RDKit::MolChemicalFeature::getType ( ) const
virtual

return the name of the feature's type

Implements ChemicalFeatures::ChemicalFeature.

Referenced by ~MolChemicalFeature().

void RDKit::MolChemicalFeature::setActiveConformer ( int  confId)

sets the active conformer (in the associated molecule)

Referenced by getNumAtoms().

Friends And Related Function Documentation

friend class MolChemicalFeatureFactory
friend

Definition at line 26 of file MolChemicalFeature.h.


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