io.github.msdk.id.sirius

Class SiriusIonAnnotation

java.lang.Object

io.github.msdk.datamodel.SimpleIonAnnotation

io.github.msdk.id.sirius.SiriusIonAnnotation

All Implemented Interfaces:

IonAnnotation

public class SiriusIonAnnotation
extends SimpleIonAnnotation

Class SiriusIonAnnotation

This class extends SimpleIonAnnotation and adds several fields FTree - the result tree provided by Sirius experiment processed SMILES - the result string provided by FingerIdWebMethod, after computation of FingerprintCandidates DBLinks - map of DB name->id, shows where corresponding result element can be found (ex.: Pubchem: 3123) Score fields - score value from Sirius result or FingerId result objects

Constructor Summary

Constructors

Constructor and Description
SiriusIonAnnotation()
SiriusIonAnnotation(SiriusIonAnnotation master)

Method Summary

Modifier and Type	Method and Description
SiriusIonAnnotation	copy()
de.unijena.bioinf.chemdb.DBLink[]	getDBLinks()
Double	getFingerIdScore()
de.unijena.bioinf.ChemistryBase.ms.ft.FTree	getFTree()
Double	getSiriusScore()
String	getSMILES()
void	setDBLinks(de.unijena.bioinf.chemdb.DBLink[] links)
void	setFingerIdScore(Double score)
void	setFTree(de.unijena.bioinf.ChemistryBase.ms.ft.FTree ftree)
void	setSiriusScore(Double score)
void	setSMILES(String SMILES)

Methods inherited from class io.github.msdk.datamodel.SimpleIonAnnotation

getAccessionURL, getAnnotationId, getChemicalStructure, getDatabase, getDescription, getExpectedMz, getExpectedRetentionTime, getFormula, getIdentificationMethod, getInchiKey, getIonType, getReliability, getSpectraRef, setAccessionURL, setAnnotationId, setChemicalStructure, setDatabase, setDescription, setExpectedMz, setExpectedRetentionTime, setFormula, setIdentificationMethod, setInchiKey, setIonType, setReliability, setSpectraRef, toString

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Constructor Detail

SiriusIonAnnotation

public SiriusIonAnnotation(SiriusIonAnnotation master)

SiriusIonAnnotation

public SiriusIonAnnotation()

Method Detail

copy

public SiriusIonAnnotation copy()

setFTree

public void setFTree(de.unijena.bioinf.ChemistryBase.ms.ft.FTree ftree)

getFTree

public de.unijena.bioinf.ChemistryBase.ms.ft.FTree getFTree()

setSMILES

public void setSMILES(String SMILES)

getSMILES

public String getSMILES()

setDBLinks

public void setDBLinks(de.unijena.bioinf.chemdb.DBLink[] links)

getDBLinks

public de.unijena.bioinf.chemdb.DBLink[] getDBLinks()

setSiriusScore

public void setSiriusScore(Double score)

getSiriusScore

public Double getSiriusScore()

setFingerIdScore

public void setFingerIdScore(Double score)

getFingerIdScore

public Double getFingerIdScore()