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

#include <MolChemicalFeatureDef.h>

Public Types

typedef std::list< boost::shared_ptr< MolChemicalFeatureDef > > CollectionType
 

Public Member Functions

 MolChemicalFeatureDef ()
 
 MolChemicalFeatureDef (const std::string &smarts, const std::string &family, const std::string &type)
 
unsigned int getNumWeights () const
 
std::vector< double >::iterator beginWeights ()
 
std::vector< double >::iterator endWeights ()
 
std::vector< double >::const_iterator beginWeights () const
 
std::vector< double >::const_iterator endWeights () const
 
void setWeights (const std::vector< double > &weights)
 
const std::string & getFamily () const
 
const std::string & getType () const
 
const std::string & getSmarts () const
 
void normalizeWeights ()
 
const ROMolgetPattern () const
 

Detailed Description

Definition at line 24 of file MolChemicalFeatureDef.h.

Member Typedef Documentation

Definition at line 26 of file MolChemicalFeatureDef.h.

Constructor & Destructor Documentation

RDKit::MolChemicalFeatureDef::MolChemicalFeatureDef ( )
inline

Definition at line 28 of file MolChemicalFeatureDef.h.

RDKit::MolChemicalFeatureDef::MolChemicalFeatureDef ( const std::string &  smarts,
const std::string &  family,
const std::string &  type 
)

Member Function Documentation

std::vector<double>::iterator RDKit::MolChemicalFeatureDef::beginWeights ( )
inline

Definition at line 33 of file MolChemicalFeatureDef.h.

std::vector<double>::const_iterator RDKit::MolChemicalFeatureDef::beginWeights ( ) const
inline

Definition at line 36 of file MolChemicalFeatureDef.h.

std::vector<double>::iterator RDKit::MolChemicalFeatureDef::endWeights ( )
inline

Definition at line 34 of file MolChemicalFeatureDef.h.

std::vector<double>::const_iterator RDKit::MolChemicalFeatureDef::endWeights ( ) const
inline

Definition at line 39 of file MolChemicalFeatureDef.h.

const std::string& RDKit::MolChemicalFeatureDef::getFamily ( ) const
inline

Definition at line 51 of file MolChemicalFeatureDef.h.

unsigned int RDKit::MolChemicalFeatureDef::getNumWeights ( ) const
inline

Definition at line 32 of file MolChemicalFeatureDef.h.

const ROMol* RDKit::MolChemicalFeatureDef::getPattern ( ) const
inline

Definition at line 57 of file MolChemicalFeatureDef.h.

Referenced by setWeights().

const std::string& RDKit::MolChemicalFeatureDef::getSmarts ( ) const
inline

Definition at line 53 of file MolChemicalFeatureDef.h.

References normalizeWeights().

const std::string& RDKit::MolChemicalFeatureDef::getType ( ) const
inline

Definition at line 52 of file MolChemicalFeatureDef.h.

void RDKit::MolChemicalFeatureDef::normalizeWeights ( )

Referenced by getSmarts().

void RDKit::MolChemicalFeatureDef::setWeights ( const std::vector< double > &  weights)
inline

Definition at line 43 of file MolChemicalFeatureDef.h.

References RDKit::ROMol::getNumAtoms(), and getPattern().


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