OpenMS
CsiFingerIdMzTabWriter.h
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31 // $Maintainer: Oliver Alka $
32 // $Authors: Oliver Alka $
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34 
35 #pragma once
36 
38 
39 namespace OpenMS
40 {
41  class OPENMS_DLLAPI CsiFingerIdMzTabWriter
42  {
43  public:
44 
73  {
74  public:
77  unsigned int rank = 0;
78  unsigned int formula_rank = 0;
81  double score = 0.;
86  std::vector<String> pubchemids;
87  std::vector<String> links;
88 
89  };
90 
92  {
93  public:
94  double mz = 0.;
95  double rt = 0.;
97  int scan_index = -1;
98  int scan_number = -1;
100  std::vector<CsiAdapterHit> hits;
101  };
102 
104  {
105  public:
106  std::vector <CsiAdapterIdentification> identifications;
107  };
108 
119  static void read(const std::vector<String>& sirius_output_paths,
120  const String& original_input_mzml,
121  const Size& top_n_hits,
122  MzTab& result);
123 
124  };
125 }
Definition: CsiFingerIdMzTabWriter.h:42
std::vector< CsiAdapterHit > hits
Definition: CsiFingerIdMzTabWriter.h:100
OpenMS::String molecular_formula
Definition: CsiFingerIdMzTabWriter.h:80
OpenMS::String feature_id
Definition: CsiFingerIdMzTabWriter.h:99
OpenMS::String adduct
Definition: CsiFingerIdMzTabWriter.h:79
OpenMS::String inchikey2D
Definition: CsiFingerIdMzTabWriter.h:75
std::vector< String > pubchemids
Definition: CsiFingerIdMzTabWriter.h:86
OpenMS::String inchi
Definition: CsiFingerIdMzTabWriter.h:76
OpenMS::String xlogp
Definition: CsiFingerIdMzTabWriter.h:84
std::vector< String > links
Definition: CsiFingerIdMzTabWriter.h:87
static void read(const std::vector< String > &sirius_output_paths, const String &original_input_mzml, const Size &top_n_hits, MzTab &result)
Conversion of CSI:FingerID output to mzTab.
OpenMS::String dbflags
Definition: CsiFingerIdMzTabWriter.h:85
std::vector< CsiAdapterIdentification > identifications
Definition: CsiFingerIdMzTabWriter.h:106
OpenMS::StringList native_ids
Definition: CsiFingerIdMzTabWriter.h:96
OpenMS::String smiles
Definition: CsiFingerIdMzTabWriter.h:83
OpenMS::String name
Definition: CsiFingerIdMzTabWriter.h:82
Internal structure used in SiriusAdapter that is used for the conversion of the Csi:FingerID output t...
Definition: CsiFingerIdMzTabWriter.h:73
Definition: CsiFingerIdMzTabWriter.h:92
Definition: CsiFingerIdMzTabWriter.h:104
Data model of MzTab files. Please see the official MzTab specification at https://code....
Definition: MzTab.h:478
A more convenient string class.
Definition: String.h:60
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
std::vector< String > StringList
Vector of String.
Definition: ListUtils.h:70
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:48