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Wanted to get confirmation whether the following behavior of the the method Simulation$allApplicationsFor() was intended.
When querying the applications for a compound and for its metabolites, the same applications are obtained while the metabolite is not actually applied.
library(ospsuite)
#> Loading required package: rClr#> Loading the dynamic library for Microsoft .NET runtime...#> Loaded Common Language Runtime version 4.0.30319.42000simulation<- loadSimulation("Raltegravir 10 mg (lactose formulation).pkml")
appliedMoleculeName<-simulation$allXenobioticFloatingMoleculeNames()
metaboliteNames<- setdiff(
simulation$allStationaryMoleculeNames(),
simulation$allEndogenousStationaryMoleculeNames()
)
# Get application for moleculeapplicationMolecule<-simulation$allApplicationsFor(appliedMoleculeName)
applicationMolecule#> [[1]]#> Application: #> Start time: 0.00 [min] #> DrugMass: 22.50 [µmol]# Get application for metaboliteapplicationMetabolite<-simulation$allApplicationsFor(metaboliteNames[1])
applicationMetabolite#> [[1]]#> Application: #> Start time: 0.00 [min] #> DrugMass: 22.50 [µmol]# Applications are the sameapplicationMolecule[[1]]$drugMass$path==applicationMetabolite[[1]]$drugMass$path#> [1] TRUE
Wanted to get confirmation whether the following behavior of the the method
Simulation$allApplicationsFor()
was intended.When querying the applications for a compound and for its metabolites, the same applications are obtained while the metabolite is not actually applied.
Created on 2023-08-17 by the reprex package (v2.0.1)
Also adding the zip of the example here:
issue_applications.zip
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