10 #ifndef __CHEMICALFEATUREFACTORY_H_02122004_1545__ 11 #define __CHEMICALFEATUREFACTORY_H_02122004_1545__ 15 #include <boost/shared_ptr.hpp> 19 typedef boost::shared_ptr<MolChemicalFeature>
FeatSPtr;
31 MolChemicalFeatureDef::CollectionType::iterator
34 MolChemicalFeatureDef::CollectionType::iterator
38 MolChemicalFeatureDef::CollectionType::const_iterator
41 MolChemicalFeatureDef::CollectionType::const_iterator
45 void addFeatureDef(MolChemicalFeatureDef::CollectionType::value_type featDef){
46 d_featDefs.push_back(featDef);
FeatSPtrList getFeaturesForMol(const ROMol &mol, const char *includeOnly="") const
returns a list of features on the molecule
MolChemicalFeatureDef::CollectionType::iterator beginFeatureDefs()
returns an iterator referring to the first feature definition
The class for finding chemical features in molecules.
MolChemicalFeatureDef::CollectionType::iterator endFeatureDefs()
returns an iterator referring to the end of the feature definitions
FeatSPtrList::iterator FeatSPtrList_I
std::list< boost::shared_ptr< MolChemicalFeatureDef > > CollectionType
ROMol is a molecule class that is intended to have a fixed topology.
MolChemicalFeatureDef::CollectionType::const_iterator beginFeatureDefs() const
returns a const_iterator referring to the first feature definition
void addFeatureDef(MolChemicalFeatureDef::CollectionType::value_type featDef)
appends a feature definition to the collection of features defs.
Includes a bunch of functionality for handling Atom and Bond queries.
MolChemicalFeatureFactory * buildFeatureFactory(std::istream &inStream)
constructs a MolChemicalFeatureFactory from the data in a stream
std::list< FeatSPtr > FeatSPtrList
int getNumFeatureDefs() const
returns the number of feature definitions
MolChemicalFeatureDef::CollectionType::const_iterator endFeatureDefs() const
returns a const_iterator referring to the end of the feature definitions
boost::shared_ptr< MolChemicalFeature > FeatSPtr