Closed Aariq closed 8 months ago
Needs more investigation but I thought that 3-Aminopropanesulfonate would have a sulfonate group, yet get_fx_groups() does not capture it.
get_fx_groups()
library(volcalc) dir <- tempdir() x <- get_mol_kegg("C03349", dir = dir) out <- calc_vol(x$mol_path, return_fx_groups = TRUE) out$sulfonate #> [1] 0
Created on 2023-12-01 with reprex v2.0.2
Fixed in #73
Needs more investigation but I thought that 3-Aminopropanesulfonate would have a sulfonate group, yet
get_fx_groups()
does not capture it.Minimal reproducible example
Created on 2023-12-01 with reprex v2.0.2