ChemicalFeatures::FreeChemicalFeature Class Reference

#include <FreeChemicalFeature.h>

Inheritance diagram for ChemicalFeatures::FreeChemicalFeature:

Public Member Functions
	FreeChemicalFeature (std::string family, std::string type, const RDGeom::Point3D &loc, int id=-1)
	start with everything specified
	FreeChemicalFeature (std::string family, const RDGeom::Point3D &loc)
	start with family and location specified, leave the type blank
	FreeChemicalFeature ()
	start with everything blank
	FreeChemicalFeature (const std::string &pickle)
	FreeChemicalFeature (const FreeChemicalFeature &other)
	~FreeChemicalFeature () override=default
int	getId () const override
	return our id
const std::string &	getFamily () const override
	return our family
const std::string &	getType () const override
	return our type
RDGeom::Point3D	getPos () const override
	return our position
void	setId (const int id)
	set our id
void	setFamily (const std::string &family)
	set our family
void	setType (const std::string &type)
	set our type
void	setPos (const RDGeom::Point3D &loc)
	set our position
std::string	toString () const
	returns a serialized form of the feature (a pickle)
void	initFromString (const std::string &pickle)
	initialize from a pickle string
Public Member Functions inherited from ChemicalFeatures::ChemicalFeature
	ChemicalFeature ()
virtual	~ChemicalFeature ()

Detailed Description

Class for chemical features that do not originate from molecules e.g. pharmacophores, site-maps etc.

Definition at line 24 of file FreeChemicalFeature.h.

Constructor & Destructor Documentation

FreeChemicalFeature() [1/5]

ChemicalFeatures::FreeChemicalFeature::FreeChemicalFeature ( std::string  family, std::string  type, const RDGeom::Point3D &  loc, int  id = -1  )

inline

start with everything specified

Definition at line 28 of file FreeChemicalFeature.h.

FreeChemicalFeature() [2/5]

ChemicalFeatures::FreeChemicalFeature::FreeChemicalFeature ( std::string  family, const RDGeom::Point3D &  loc  )

inline

start with family and location specified, leave the type blank

Definition at line 36 of file FreeChemicalFeature.h.

FreeChemicalFeature() [3/5]

ChemicalFeatures::FreeChemicalFeature::FreeChemicalFeature ( )

inline

start with everything blank

Definition at line 40 of file FreeChemicalFeature.h.

FreeChemicalFeature() [4/5]

ChemicalFeatures::FreeChemicalFeature::FreeChemicalFeature ( const std::string &  pickle )

inlineexplicit

Definition at line 43 of file FreeChemicalFeature.h.

FreeChemicalFeature() [5/5]

ChemicalFeatures::FreeChemicalFeature::FreeChemicalFeature ( const FreeChemicalFeature &  other )

inline

Definition at line 47 of file FreeChemicalFeature.h.

~FreeChemicalFeature()

ChemicalFeatures::FreeChemicalFeature::~FreeChemicalFeature ( )

overridedefault

Member Function Documentation

getFamily()

const std::string & ChemicalFeatures::FreeChemicalFeature::getFamily ( ) const

inlineoverridevirtual

return our family

Implements ChemicalFeatures::ChemicalFeature.

Definition at line 59 of file FreeChemicalFeature.h.

getId()

int ChemicalFeatures::FreeChemicalFeature::getId ( ) const

inlineoverridevirtual

return our id

Implements ChemicalFeatures::ChemicalFeature.

Definition at line 56 of file FreeChemicalFeature.h.

getPos()

RDGeom::Point3D ChemicalFeatures::FreeChemicalFeature::getPos ( ) const

inlineoverridevirtual

return our position

Implements ChemicalFeatures::ChemicalFeature.

Definition at line 65 of file FreeChemicalFeature.h.

getType()

const std::string & ChemicalFeatures::FreeChemicalFeature::getType ( ) const

inlineoverridevirtual

return our type

Implements ChemicalFeatures::ChemicalFeature.

Definition at line 62 of file FreeChemicalFeature.h.

initFromString()

void ChemicalFeatures::FreeChemicalFeature::initFromString

(

const std::string &

pickle

)

initialize from a pickle string

setFamily()

void ChemicalFeatures::FreeChemicalFeature::setFamily ( const std::string &  family )

inline

set our family

Definition at line 71 of file FreeChemicalFeature.h.

setId()

void ChemicalFeatures::FreeChemicalFeature::setId ( const int  id )

inline

set our id

Definition at line 68 of file FreeChemicalFeature.h.

setPos()

void ChemicalFeatures::FreeChemicalFeature::setPos ( const RDGeom::Point3D &  loc )

inline

set our position

Definition at line 77 of file FreeChemicalFeature.h.

setType()

void ChemicalFeatures::FreeChemicalFeature::setType ( const std::string &  type )

inline

set our type

Definition at line 74 of file FreeChemicalFeature.h.

toString()

std::string ChemicalFeatures::FreeChemicalFeature::toString

(

)

const

returns a serialized form of the feature (a pickle)

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

• FreeChemicalFeature.h