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37 lines
1.1 KiB
C++
37 lines
1.1 KiB
C++
// $Id$
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//
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// Copyright (C) 2004-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <utility>
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#include "MolChemicalFeature.h"
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#include "MolChemicalFeatureDef.h"
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namespace RDKit {
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MolChemicalFeatureDef::MolChemicalFeatureDef(const std::string &smarts,
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std::string family,
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std::string type)
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: d_family(std::move(family)), d_type(std::move(type)), d_smarts(smarts) {
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auto *mol = static_cast<ROMol *>(SmartsToMol(smarts));
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dp_pattern.reset(mol);
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}
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void MolChemicalFeatureDef::normalizeWeights() {
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double accum = 0.0;
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for (auto i = this->beginWeights(); i != this->endWeights(); i++) {
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accum += *i;
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}
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for (auto i = this->beginWeights(); i != this->endWeights(); i++) {
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*i /= accum;
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}
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}
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} // namespace RDKit
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