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RDKit
Open-source cheminformatics and machine learning.
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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... | |
The class for finding chemical features in molecules.
Definition at line 24 of file MolChemicalFeatureFactory.h.
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appends a feature definition to the collection of features defs.
Definition at line 45 of file MolChemicalFeatureFactory.h.
References RDKit::buildFeatureFactory(), and getFeaturesForMol().
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returns an iterator referring to the first feature definition
Definition at line 32 of file MolChemicalFeatureFactory.h.
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returns a const_iterator referring to the first feature definition
Definition at line 39 of file MolChemicalFeatureFactory.h.
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returns an iterator referring to the end of the feature definitions
Definition at line 35 of file MolChemicalFeatureFactory.h.
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returns a const_iterator referring to the end of the feature definitions
Definition at line 42 of file MolChemicalFeatureFactory.h.
FeatSPtrList RDKit::MolChemicalFeatureFactory::getFeaturesForMol | ( | const ROMol & | mol, |
const char * | includeOnly = "" |
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) | const |
returns a list of features on the molecule
mol | The molecule of interest |
includeOnly | (optional) if this is non-null, only features in this family will be returned |
Referenced by addFeatureDef().
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returns the number of feature definitions
Definition at line 28 of file MolChemicalFeatureFactory.h.