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//
// Copyright (C) 2004-2010 Greg Landrum and 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.
//
#include <RDGeneral/export.h>
#ifndef __CHEMICALFEATUREDEF_H_02122004_1750__
#define __CHEMICALFEATUREDEF_H_02122004_1750__
#include <string>
#include <vector>
#include <list>
#include <GraphMol/ROMol.h>
#include <RDGeneral/Exceptions.h>
#include <boost/shared_ptr.hpp>
namespace RDKit {
class ROMol;
class MolChemicalFeatureDef;
class RDKIT_MOLCHEMICALFEATURES_EXPORT MolChemicalFeatureDef {
public:
typedef std::list<boost::shared_ptr<MolChemicalFeatureDef>> CollectionType;
MolChemicalFeatureDef() : d_family(""), d_type(""), d_smarts("") {}
MolChemicalFeatureDef(const std::string &smarts, std::string family,
std::string type);
unsigned int getNumWeights() const { return d_weights.size(); }
std::vector<double>::iterator beginWeights() { return d_weights.begin(); }
std::vector<double>::iterator endWeights() { return d_weights.end(); }
std::vector<double>::const_iterator beginWeights() const {
return d_weights.begin();
}
std::vector<double>::const_iterator endWeights() const {
return d_weights.end();
}
void setWeights(const std::vector<double> &weights) {
d_weights.insert(d_weights.begin(), weights.begin(), weights.end());
if (getPattern() && d_weights.size() != getPattern()->getNumAtoms()) {
throw ValueErrorException(
" pattern->getNumAtoms() != len(feature weight vector)");
}
}
const std::string &getFamily() const { return d_family; }
const std::string &getType() const { return d_type; }
const std::string &getSmarts() const { return d_smarts; }
void normalizeWeights();
const ROMol *getPattern() const { return dp_pattern.get(); }
private:
std::string d_family;
std::string d_type;
std::string d_smarts;
boost::shared_ptr<ROMol> dp_pattern;
std::vector<double> d_weights;
};
} // namespace RDKit
#endif
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