SmallMoleculeEvidence | R Documentation |
SmallMoleculeEvidence Class
An R6Class
generator object
prefix
character [optional]
header_prefix
character [optional]
sme_id
integer
evidence_input_id
character
database_identifier
character
chemical_formula
character [optional]
smiles
character [optional]
inchi
character [optional]
chemical_name
character [optional]
uri
character [optional]
derivatized_form
Parameter [optional]
adduct_ion
character [optional]
exp_mass_to_charge
numeric
charge
integer
theoretical_mass_to_charge
numeric
spectra_ref
list( SpectraRef )
identification_method
Parameter
ms_level
Parameter
id_confidence_measure
list( numeric ) [optional]
rank
integer
opt
list( OptColumnMapping ) [optional]
comment
list( Comment ) [optional]
new()
Create a new SmallMoleculeEvidence.
SmallMoleculeEvidence$new( sme_id, evidence_input_id, database_identifier, exp_mass_to_charge, charge, theoretical_mass_to_charge, spectra_ref, identification_method, ms_level, rank, prefix = "SME", header_prefix = "SEH", chemical_formula = NULL, smiles = NULL, inchi = NULL, chemical_name = NULL, uri = NULL, derivatized_form = NULL, adduct_ion = NULL, id_confidence_measure = NULL, opt = NULL, comment = NULL, ... )
sme_id
The small molecule evidence id.
evidence_input_id
The evidence input id.
database_identifier
The database identifier.
exp_mass_to_charge
The experimental mass to charge of the evidence.
charge
The charge of the evidence.
theoretical_mass_to_charge
The theoretical mass to charge.
spectra_ref
The references to source spectra list( SpectraRef ).
identification_method
The identification method Parameter.
ms_level
The ms level used for evidence Parameter.
rank
The database search / id rank.
prefix
'SMF'.
header_prefix
'SFH'.
chemical_formula
The chemical formula.
smiles
The SMILES string.
inchi
The INCHI identifier.
chemical_name
The chemical name.
uri
External URI.
derivatized_form
The derivatized form of the molecule.
adduct_ion
The adduct ion.
id_confidence_measure
The confidence measure used.
opt
Optional columns and values.
comment
Comments.
...
local optional variable arguments.
toJSON()
Serialize to list object suitable for jsonlite
SmallMoleculeEvidence$toJSON()
fromJSON()
Deserialize from jsonlite list object
SmallMoleculeEvidence$fromJSON(SmallMoleculeEvidenceJson)
SmallMoleculeEvidenceJson
list object.
toJSONString()
Serialize to JSON string.
SmallMoleculeEvidence$toJSONString()
fromJSONString()
Deserialize from JSON string
SmallMoleculeEvidence$fromJSONString(SmallMoleculeEvidenceJson)
SmallMoleculeEvidenceJson
SmallMoleculeEvidenceJson string
toDataFrame()
Serialize to data frame
SmallMoleculeEvidence$toDataFrame()
fromDataFrame()
Deserialize from evidence data frame
SmallMoleculeEvidence$fromDataFrame(EvidenceDataFrame)
EvidenceDataFrame
Evidence data frame
clone()
The objects of this class are cloneable with this method.
SmallMoleculeEvidence$clone(deep = FALSE)
deep
Whether to make a deep clone.
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