RDKit::MolChemicalFeature Class Reference

#include <MolChemicalFeature.h>

Inheritance diagram for RDKit::MolChemicalFeature:

List of all members.

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)
	Constructor.
	~MolChemicalFeature ()
const std::string &	getFamily () const
const std::string &	getType () const
RDGeom::Point3D	getPos () const
	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
const ROMol *	getMol () const
const MolChemicalFeatureDef *	getFeatDef () const
unsigned int	getNumAtoms () const
void	setActiveConformer (int confId)
int	getActiveConformer () const
void	clearCache ()
const AtomPtrContainer &	getAtoms () const
AtomPtrContainer::const_iterator	beginAtoms () const
AtomPtrContainer::const_iterator	endAtoms () const
Friends
class	MolChemicalFeatureFactory

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Detailed Description

Definition at line 22 of file MolChemicalFeature.h.

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Member Typedef Documentation

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

Definition at line 26 of file MolChemicalFeature.h.

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

Definition at line 27 of file MolChemicalFeature.h.

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Constructor & Destructor Documentation

RDKit::MolChemicalFeature::MolChemicalFeature	(	const ROMol *	mol,
		const MolChemicalFeatureFactory *	factory,
		const MolChemicalFeatureDef *	fdef
	)			[inline]

Constructor.

Definition at line 30 of file MolChemicalFeature.h.

RDKit::MolChemicalFeature::~MolChemicalFeature

(

)

[inline]

Definition at line 35 of file MolChemicalFeature.h.

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Member Function Documentation

const std::string& RDKit::MolChemicalFeature::getFamily

(

)

const [virtual]

return the name of the feature's family

Implements ChemicalFeatures::ChemicalFeature.

const std::string& RDKit::MolChemicalFeature::getType

(

)

const [virtual]

return the name of the feature's type

Implements ChemicalFeatures::ChemicalFeature.

RDGeom::Point3D RDKit::MolChemicalFeature::getPos

(

)

const [virtual]

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

Implements ChemicalFeatures::ChemicalFeature.

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 MolChemicalFeatureFactory* RDKit::MolChemicalFeature::getFactory

(

)

const [inline]

return a pointer to our feature factory

Definition at line 49 of file MolChemicalFeature.h.

const ROMol* RDKit::MolChemicalFeature::getMol

(

)

const [inline]

return a pointer to our associated molecule

Definition at line 51 of file MolChemicalFeature.h.

const MolChemicalFeatureDef* RDKit::MolChemicalFeature::getFeatDef

(

)

const [inline]

return a pointer to our feature definition

Definition at line 53 of file MolChemicalFeature.h.

unsigned int RDKit::MolChemicalFeature::getNumAtoms

(

)

const [inline]

returns the number of atoms defining the feature

Definition at line 56 of file MolChemicalFeature.h.

void RDKit::MolChemicalFeature::setActiveConformer

(

int

confId

)

sets the active conformer (in the associated molecule)

int RDKit::MolChemicalFeature::getActiveConformer

(

)

const [inline]

returns the active conformer (in the associated molecule)

Definition at line 64 of file MolChemicalFeature.h.

void RDKit::MolChemicalFeature::clearCache

(

)

[inline]

clears out the internal position cache

Definition at line 67 of file MolChemicalFeature.h.

const AtomPtrContainer& RDKit::MolChemicalFeature::getAtoms

(

)

const [inline]

returns our atom container of

Definition at line 70 of file MolChemicalFeature.h.

AtomPtrContainer::const_iterator RDKit::MolChemicalFeature::beginAtoms

(

)

const [inline]

Definition at line 73 of file MolChemicalFeature.h.

AtomPtrContainer::const_iterator RDKit::MolChemicalFeature::endAtoms

(

)

const [inline]

Definition at line 74 of file MolChemicalFeature.h.

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Friends And Related Function Documentation

friend class MolChemicalFeatureFactory [friend]

Definition at line 24 of file MolChemicalFeature.h.

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

• MolChemicalFeature.h

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