11 #ifndef __CHEMICALFEATUREFACTORY_H_02122004_1545__ 12 #define __CHEMICALFEATUREFACTORY_H_02122004_1545__ 16 #include <boost/shared_ptr.hpp> 20 typedef boost::shared_ptr<MolChemicalFeature>
FeatSPtr;
32 return d_featDefs.begin();
36 return d_featDefs.end();
42 return d_featDefs.begin();
45 MolChemicalFeatureDef::CollectionType::const_iterator
endFeatureDefs()
const {
46 return d_featDefs.end();
51 MolChemicalFeatureDef::CollectionType::value_type featDef) {
52 d_featDefs.push_back(featDef);
62 FeatSPtrList getFeaturesForMol(
const ROMol &mol,
const char *includeOnly =
"",
63 int confId = -1)
const;
71 std::istream &inStream);
74 const std::string &featureData);
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
void addFeatureDef(MolChemicalFeatureDef::CollectionType::value_type featDef)
appends a feature definition to the collection of features defs.
std::list< boost::shared_ptr< MolChemicalFeatureDef > > CollectionType
MolChemicalFeatureDef::CollectionType::const_iterator beginFeatureDefs() const
returns a const_iterator referring to the first feature definition
#define RDKIT_MOLCHEMICALFEATURES_EXPORT
std::list< FeatSPtr > FeatSPtrList
int getNumFeatureDefs() const
returns the number of feature definitions
RDKIT_MOLCHEMICALFEATURES_EXPORT MolChemicalFeatureFactory * buildFeatureFactory(std::istream &inStream)
constructs a MolChemicalFeatureFactory from the data in a stream
boost::shared_ptr< MolChemicalFeature > FeatSPtr
MolChemicalFeatureDef::CollectionType::const_iterator endFeatureDefs() const
returns a const_iterator referring to the end of the feature definitions