RDKit
Open-source cheminformatics and machine learning.
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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.
 
 ~MolChemicalFeature () override=default
 
const std::string & getFamily () const override
 return the name of the feature's family
 
const std::string & getType () const override
 return the name of the feature's type
 
RDGeom::Point3D getPos () const override
 return the position of the feature (obtained from from the associated conformation
 
RDGeom::Point3D getPos (int confId) const
 return the position of the feature (obtained from from the requested conformation from the associated molecule)
 
const MolChemicalFeatureFactory * getFactory () const
 return a pointer to our feature factory
 
const ROMol * getMol () const
 return a pointer to our associated molecule
 
const MolChemicalFeatureDef * getFeatDef () const
 return a pointer to our feature definition
 
int getId () const override
 returns the active conformer (in the associated molecule)
 
unsigned int getNumAtoms () const
 returns the number of atoms defining the feature
 
void setActiveConformer (int confId)
 sets the active conformer (in the associated molecule)
 
int getActiveConformer () const
 returns the active conformer (in the associated molecule)
 
void clearCache ()
 clears out the internal position cache
 
const AtomPtrContainer & getAtoms () const
 returns our atom container of
 
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 26 of file MolChemicalFeature.h.

Member Typedef Documentation

◆ AtomPtrContainer

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

Definition at line 31 of file MolChemicalFeature.h.

◆ AtomPtrContainer_CI

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

Definition at line 32 of file MolChemicalFeature.h.

Constructor & Destructor Documentation

◆ MolChemicalFeature()

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

Constructor.

Definition at line 35 of file MolChemicalFeature.h.

◆ ~MolChemicalFeature()

RDKit::MolChemicalFeature::~MolChemicalFeature ( )
overridedefault

Member Function Documentation

◆ beginAtoms()

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

Definition at line 80 of file MolChemicalFeature.h.

◆ clearCache()

void RDKit::MolChemicalFeature::clearCache ( )
inline

clears out the internal position cache

Definition at line 76 of file MolChemicalFeature.h.

◆ endAtoms()

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

Definition at line 83 of file MolChemicalFeature.h.

◆ getActiveConformer()

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

returns the active conformer (in the associated molecule)

Definition at line 73 of file MolChemicalFeature.h.

◆ getAtoms()

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

returns our atom container of

Definition at line 79 of file MolChemicalFeature.h.

◆ getFactory()

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

return a pointer to our feature factory

Definition at line 57 of file MolChemicalFeature.h.

◆ getFamily()

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

return the name of the feature's family

Implements ChemicalFeatures::ChemicalFeature.

◆ getFeatDef()

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

return a pointer to our feature definition

Definition at line 61 of file MolChemicalFeature.h.

◆ getId()

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

returns the active conformer (in the associated molecule)

Implements ChemicalFeatures::ChemicalFeature.

Definition at line 64 of file MolChemicalFeature.h.

◆ getMol()

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

return a pointer to our associated molecule

Definition at line 59 of file MolChemicalFeature.h.

◆ getNumAtoms()

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

returns the number of atoms defining the feature

Definition at line 67 of file MolChemicalFeature.h.

◆ getPos() [1/2]

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

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

Implements ChemicalFeatures::ChemicalFeature.

◆ getPos() [2/2]

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

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

◆ getType()

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

return the name of the feature's type

Implements ChemicalFeatures::ChemicalFeature.

◆ setActiveConformer()

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

sets the active conformer (in the associated molecule)

Friends And Related Symbol Documentation

◆ MolChemicalFeatureFactory

friend class MolChemicalFeatureFactory
friend

Definition at line 28 of file MolChemicalFeature.h.

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