RDKit::MolChemicalFeature Class Reference

#include <MolChemicalFeature.h>

Inheritance diagram for RDKit::MolChemicalFeature:

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.

References MolChemicalFeatureFactory.

~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.

References MolChemicalFeatureFactory.

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.

References MolChemicalFeatureFactory.

Referenced by getFactory(), MolChemicalFeature(), and MolChemicalFeatureFactory.

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

• MolChemicalFeature.h