RDKit: RDKit::MolChemicalFeatureFactory Class Reference

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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

  mol | The 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:

- MolChemicalFeatureFactory.h