CsiFingerIdMzTabWriter.h File Reference

#include <OpenMS/FORMAT/MzTabFile.h>

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Classes
class	CsiFingerIdMzTabWriter
class	CsiFingerIdMzTabWriter::CsiAdapterHit
	Internal structure used in SiriusAdapter that is used for the conversion of the Csi:FingerID output to an mzTab. More...
class	CsiFingerIdMzTabWriter::CsiAdapterIdentification
class	CsiFingerIdMzTabWriter::CsiAdapterRun

Namespaces
	OpenMS
	Main OpenMS namespace.

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Class Documentation

OpenMS::CsiFingerIdMzTabWriter::CsiAdapterHit

class OpenMS::CsiFingerIdMzTabWriter::CsiAdapterHit

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>)

Collaboration diagram for CsiFingerIdMzTabWriter::CsiAdapterHit:

Class Members
String	adduct
String	dbflags
unsigned int	formula_rank
String	inchi
String	inchikey2D
vector< String >	links
String	molecular_formula
String	name
vector< String >	pubchemids
unsigned int	rank
double	score
String	smiles
String	xlogp

OpenMS::CsiFingerIdMzTabWriter::CsiAdapterIdentification

class OpenMS::CsiFingerIdMzTabWriter::CsiAdapterIdentification

Collaboration diagram for CsiFingerIdMzTabWriter::CsiAdapterIdentification:

Class Members
String	feature_id
vector< CsiAdapterHit >	hits
double	mz
StringList	native_ids
double	rt
int	scan_index
int	scan_number

OpenMS::CsiFingerIdMzTabWriter::CsiAdapterRun

class OpenMS::CsiFingerIdMzTabWriter::CsiAdapterRun

Collaboration diagram for CsiFingerIdMzTabWriter::CsiAdapterRun:

Class Members
vector< CsiAdapterIdentification >	identifications