GlycanStructure.h

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// Copyright (c) 2002-present, OpenMS Inc. -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: Timo Sachsenberg $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/CHEMISTRY/ProForma.h>
 
namespace OpenMS
{
class OPENMS_DLLAPI GlycanStructure
{
public:
  struct OPENMS_DLLAPI Node
  {
    ProForma::GlycanComposition::Monosaccharide monosaccharide;
    std::optional<Size> parent;
    std::string linkage;
  };
 
  Size addMonosaccharide(const ProForma::GlycanComposition::Monosaccharide& monosaccharide,
                         std::optional<Size> parent = std::nullopt,
                         const std::string& linkage = "");
 
  const std::vector<Node>& getNodes() const;
  ProForma::GlycanComposition getComposition() const;
 
private:
  std::vector<Node> nodes_;
};
} // namespace OpenMS