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

The class for finding chemical features in molecules. More...

#include <MolChemicalFeatureFactory.h>

Public Member Functions

int getNumFeatureDefs () const
 returns the number of feature definitions More...
 
MolChemicalFeatureDef::CollectionType::iterator beginFeatureDefs ()
 returns an iterator referring to the first feature definition More...
 
MolChemicalFeatureDef::CollectionType::iterator endFeatureDefs ()
 returns an iterator referring to the end of the feature definitions More...
 
MolChemicalFeatureDef::CollectionType::const_iterator beginFeatureDefs () const
 returns a const_iterator referring to the first feature definition More...
 
MolChemicalFeatureDef::CollectionType::const_iterator endFeatureDefs () const
 returns a const_iterator referring to the end of the feature definitions More...
 
void addFeatureDef (MolChemicalFeatureDef::CollectionType::value_type featDef)
 appends a feature definition to the collection of features defs. More...
 
FeatSPtrList getFeaturesForMol (const ROMol &mol, const char *includeOnly="") const
 returns a list of features on the molecule More...
 

Detailed Description

The class for finding chemical features in molecules.

Definition at line 24 of file MolChemicalFeatureFactory.h.

Member Function Documentation

void RDKit::MolChemicalFeatureFactory::addFeatureDef ( MolChemicalFeatureDef::CollectionType::value_type  featDef)
inline

appends a feature definition to the collection of features defs.

Definition at line 49 of file MolChemicalFeatureFactory.h.

References RDKit::buildFeatureFactory(), and getFeaturesForMol().

MolChemicalFeatureDef::CollectionType::iterator RDKit::MolChemicalFeatureFactory::beginFeatureDefs ( )
inline

returns an iterator referring to the first feature definition

Definition at line 30 of file MolChemicalFeatureFactory.h.

MolChemicalFeatureDef::CollectionType::const_iterator RDKit::MolChemicalFeatureFactory::beginFeatureDefs ( ) const
inline

returns a const_iterator referring to the first feature definition

Definition at line 39 of file MolChemicalFeatureFactory.h.

MolChemicalFeatureDef::CollectionType::iterator RDKit::MolChemicalFeatureFactory::endFeatureDefs ( )
inline

returns an iterator referring to the end of the feature definitions

Definition at line 34 of file MolChemicalFeatureFactory.h.

MolChemicalFeatureDef::CollectionType::const_iterator RDKit::MolChemicalFeatureFactory::endFeatureDefs ( ) const
inline

returns a const_iterator referring to the end of the feature definitions

Definition at line 44 of file MolChemicalFeatureFactory.h.

FeatSPtrList RDKit::MolChemicalFeatureFactory::getFeaturesForMol ( const ROMol mol,
const char *  includeOnly = "" 
) const

returns a list of features on the molecule

Parameters
molThe molecule of interest
includeOnly(optional) if this is non-null, only features in this family will be returned

Referenced by addFeatureDef().

int RDKit::MolChemicalFeatureFactory::getNumFeatureDefs ( ) const
inline

returns the number of feature definitions

Definition at line 27 of file MolChemicalFeatureFactory.h.


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