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//
// Copyright (C) 2004-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#ifndef __CHEMICALFEATUREFACTORY_H_02122004_1545__
#define __CHEMICALFEATUREFACTORY_H_02122004_1545__
#include "MolChemicalFeatureDef.h"
#include <iostream>
#include <boost/shared_ptr.hpp>
namespace RDKit {
class MolChemicalFeature;
typedef boost::shared_ptr<MolChemicalFeature> FeatSPtr;
typedef std::list< FeatSPtr > FeatSPtrList;
typedef FeatSPtrList::iterator FeatSPtrList_I;
//! The class for finding chemical features in molecules
class MolChemicalFeatureFactory {
public:
//! returns the number of feature definitions
int getNumFeatureDefs() const {return d_featDefs.size();};
//! returns an iterator referring to the first feature definition
MolChemicalFeatureDef::CollectionType::iterator
beginFeatureDefs() { return d_featDefs.begin(); };
//! returns an iterator referring to the end of the feature definitions
MolChemicalFeatureDef::CollectionType::iterator
endFeatureDefs() { return d_featDefs.end(); };
//! returns a const_iterator referring to the first feature definition
MolChemicalFeatureDef::CollectionType::const_iterator
beginFeatureDefs() const { return d_featDefs.begin(); };
//! returns a const_iterator referring to the end of the feature definitions
MolChemicalFeatureDef::CollectionType::const_iterator
endFeatureDefs() const { return d_featDefs.end(); };
//! appends a feature definition to the collection of features defs.
void addFeatureDef(MolChemicalFeatureDef::CollectionType::value_type featDef){
d_featDefs.push_back(featDef);
}
//! returns a list of features on the molecule
/*!
\param mol The molecule of interest
\param includeOnly (optional) if this is non-null, only features in this
family will be returned
*/
FeatSPtrList getFeaturesForMol(const ROMol &mol,const char *includeOnly="") const;
private:
MolChemicalFeatureDef::CollectionType d_featDefs;
};
//! constructs a MolChemicalFeatureFactory from the data in a stream
MolChemicalFeatureFactory *buildFeatureFactory(std::istream &inStream);
//! constructs a MolChemicalFeatureFactory from the data in a string
MolChemicalFeatureFactory *buildFeatureFactory(const std::string &featureData);
}// end of namespace RDKit
#endif
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