CsiFingerIdMzTabWriter.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
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// $Maintainer: Oliver Alka $
// $Authors: Oliver Alka $
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#ifndef OPENMS_HOST_CSIFINGERIDMZTABWRITER_H
#define OPENMS_HOST_CSIFINGERIDMZTABWRITER_H

namespace OpenMS
{
  class OPENMS_DLLAPI CsiFingerIdMzTabWriter
      {
          public:

          struct CsiAdapterHit
          {
            OpenMS::String inchikey2D;
            OpenMS::String inchi;
            unsigned int rank;
            OpenMS::String molecular_formula;
            double score;
            OpenMS::String name;
            OpenMS::String smiles;
            std::vector<String> pubchemids;
            std::vector<String> links;

          };

          struct CsiAdapterIdentification
          {
            OpenMS::String scan_index;
            std::vector<CsiAdapterHit> hits;
          };

          struct CsiAdapterRun
          {
            std::vector <CsiAdapterIdentification> identifications;
          };

          //Output of Sirius is one directory per spectrum/compound
          //paths: Path to output directories of sirius
          //number: Amount of entries for each file/compound should be written to the mztab file
          static void read(const std::vector<String> & paths, Size number, MzTab & result);

      };
}

#endif //OPENMS_HOST_CSIFINGERIDMZTABWRITER_H