SmallMoleculeSummary | R Documentation |
SmallMoleculeSummary Class
An R6Class
generator object
prefix
character [optional]
header_prefix
character [optional]
sml_id
integer
smf_id_refs
list( integer ) [optional]
database_identifier
list( character ) [optional]
chemical_formula
list( character ) [optional]
smiles
list( character ) [optional]
inchi
list( character ) [optional]
chemical_name
list( character ) [optional]
uri
list( character ) [optional]
theoretical_neutral_mass
list( numeric ) [optional]
adduct_ions
list( character ) [optional]
reliability
character [optional]
best_id_confidence_measure
Parameter [optional]
best_id_confidence_value
numeric [optional]
abundance_assay
list( numeric ) [optional]
abundance_study_variable
list( numeric ) [optional]
abundance_variation_study_variable
list( numeric ) [optional]
opt
list( OptColumnMapping ) [optional]
comment
list( Comment ) [optional]
new()
Create a new SmallMoleculeSummary.
SmallMoleculeSummary$new( sml_id, prefix = "SML", header_prefix = "SMH", smf_id_refs = NULL, database_identifier = NULL, chemical_formula = NULL, smiles = NULL, inchi = NULL, chemical_name = NULL, uri = NULL, theoretical_neutral_mass = NULL, adduct_ions = NULL, reliability = NULL, best_id_confidence_measure = NULL, best_id_confidence_value = NULL, abundance_assay = NULL, abundance_study_variable = NULL, abundance_variation_study_variable = NULL, opt = NULL, comment = NULL, ... )
sml_id
The small molecule summary id.
prefix
'SML'.
header_prefix
'SMH'.
smf_id_refs
References by id to SmallMoleculeFeatures.
database_identifier
The database identifiers.
chemical_formula
The chemical formulas.
smiles
The SMILES strings.
inchi
The INCHI identifiers.
chemical_name
The chemical names.
uri
External URIs.
theoretical_neutral_mass
The theoretical neutral masses.
adduct_ions
The adduct ions.
reliability
The reliability according to the system defined in the Metadata section.
best_id_confidence_measure
The best id confidence measure Parameter.
best_id_confidence_value
The best id confidence value.
abundance_assay
The abundances over all assays.
abundance_study_variable
The abundances over study variables.
abundance_variation_study_variable
The abundances variation over study variables.
opt
Optional columns and values.
comment
Comments.
...
local optional variable arguments.
toJSON()
Serialize to list object suitable for jsonlite
SmallMoleculeSummary$toJSON()
fromJSON()
Deserialize from jsonlite list object
SmallMoleculeSummary$fromJSON(SmallMoleculeSummaryJson)
SmallMoleculeSummaryJson
list object.
toJSONString()
Serialize to JSON string.
SmallMoleculeSummary$toJSONString()
fromJSONString()
Deserialize from JSON string
SmallMoleculeSummary$fromJSONString(SmallMoleculeSummaryJson)
SmallMoleculeSummaryJson
SmallMoleculeSummaryJson string
toDataFrame()
Serialize to data frame
SmallMoleculeSummary$toDataFrame()
fromDataFrame()
Deserialize from summary data frame
SmallMoleculeSummary$fromDataFrame(SummaryDataFrame)
SummaryDataFrame
Summary data frame
clone()
The objects of this class are cloneable with this method.
SmallMoleculeSummary$clone(deep = FALSE)
deep
Whether to make a deep clone.
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