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// $Id$
//
// 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.
//
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include "MolChemicalFeature.h"
#include "MolChemicalFeatureDef.h"
namespace RDKit {
MolChemicalFeatureDef::MolChemicalFeatureDef(const std::string &smarts,
const std::string &family,
const std::string &type)
: d_family(family), d_type(type), d_smarts(smarts) {
ROMol *mol = static_cast<ROMol *>(SmartsToMol(smarts));
dp_pattern.reset(mol);
}
void MolChemicalFeatureDef::normalizeWeights() {
double accum = 0.0;
for (std::vector<double>::iterator i = this->beginWeights();
i != this->endWeights(); i++) {
accum += *i;
}
for (std::vector<double>::iterator i = this->beginWeights();
i != this->endWeights(); i++) {
*i /= accum;
}
}
}
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