SiriusFragmentAnnotation.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2020.
//
// This software is released under a three-clause BSD license:
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// $Maintainer: Oliver Alka $
// $Authors: Oliver Alka $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/KERNEL/MSSpectrum.h>
 
namespace OpenMS
{
  class OPENMS_DLLAPI SiriusFragmentAnnotation
      {
      public:
 
          static void extractSiriusFragmentAnnotationMapping(const String& path_to_sirius_workspace, MSSpectrum& msspectrum_to_fill, bool use_exact_mass = false);
 
      protected:
 
          static OpenMS::String extractNativeIDFromSiriusMS_(const OpenMS::String& path_to_sirius_workspace);
 
          static OpenMS::String extractMIDFromSiriusMS_(const String& path_to_sirius_workspace);
 
          static void extractAnnotationFromSiriusFile_(const String& path_to_sirius_workspace, MSSpectrum& msspectrum_to_fill, bool use_exact_mass = false); 
  };
} // namespace OpenMS