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

Class for chemical features that do not orignate from molecules. More...

#include <FreeChemicalFeature.h>

Inheritance diagram for ChemicalFeatures::FreeChemicalFeature:
ChemicalFeatures::ChemicalFeature

Public Member Functions

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

Detailed Description

Class for chemical features that do not orignate from molecules.

Definition at line 21 of file FreeChemicalFeature.h.

Constructor & Destructor Documentation

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

start with everything specified

Definition at line 24 of file FreeChemicalFeature.h.

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

start with family and location specified, leave the type blank

Definition at line 29 of file FreeChemicalFeature.h.

ChemicalFeatures::FreeChemicalFeature::FreeChemicalFeature ( )
inline

start with everything blank

Definition at line 33 of file FreeChemicalFeature.h.

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

Definition at line 39 of file FreeChemicalFeature.h.

References initFromString().

ChemicalFeatures::FreeChemicalFeature::FreeChemicalFeature ( const FreeChemicalFeature other)
inline

Definition at line 43 of file FreeChemicalFeature.h.

ChemicalFeatures::FreeChemicalFeature::~FreeChemicalFeature ( )
inline

Definition at line 49 of file FreeChemicalFeature.h.

Member Function Documentation

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

return our family

Implements ChemicalFeatures::ChemicalFeature.

Definition at line 55 of file FreeChemicalFeature.h.

int ChemicalFeatures::FreeChemicalFeature::getId ( ) const
inlinevirtual

return our id

Implements ChemicalFeatures::ChemicalFeature.

Definition at line 52 of file FreeChemicalFeature.h.

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

return our position

Implements ChemicalFeatures::ChemicalFeature.

Definition at line 61 of file FreeChemicalFeature.h.

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

return our type

Implements ChemicalFeatures::ChemicalFeature.

Definition at line 58 of file FreeChemicalFeature.h.

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

initialize from a pickle string

Referenced by FreeChemicalFeature(), and setPos().

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

set our family

Definition at line 67 of file FreeChemicalFeature.h.

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

set our id

Definition at line 64 of file FreeChemicalFeature.h.

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

set our position

Definition at line 73 of file FreeChemicalFeature.h.

References initFromString(), RDKit::EnumerationStrategyPickler::pickle(), and toString().

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

set our type

Definition at line 70 of file FreeChemicalFeature.h.

std::string ChemicalFeatures::FreeChemicalFeature::toString ( ) const

returns a serialized form of the feature (a pickle)

Referenced by setPos().


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