Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds
https://meredith-lab.github.io/volcalc/
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sulfonate groups not getting captured? #93

Closed Aariq closed 8 months ago

Aariq commented 9 months ago

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

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

Aariq commented 9 months ago

Fixed in #73