Internal structure used in SiriusAdapter that is used for the conversion of the Csi:FingerID output to an mzTab. More...

#include <OpenMS/FORMAT/DATAACCESS/CsiFingerIdMzTabWriter.h>

Public Attributes
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

Detailed Description

Internal structure used in SiriusAdapter that is used for the conversion of the Csi:FingerID output to an mzTab.

CsiAdapterHit: inchikey2D (String) inchi (String) rank (int) - Rank of the identification for a compound (spectrum) calculated by CSI:FingerID molecular_formula (String) - sumformula score (int) - Score of the identification for a compound (spectrum) calculated by CSI:FingerID name (String) smiles (String) pubchemids (vector<String>) - Pubchemid as reference links (vector<String>) - Links to the database

CsiAdapterIdentification: scan_index (int) - Index of the spectrum used for identification scan_number (int) - NativeId of the spectrum used for identification feature_id (String) - FeatureId (if spectrum was assigned to a feature) hits (vector<CsiAdapterHit>)

CsiAdapterRun: identifications (vector<CSIAdapterIdentification>)