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sulfonate groups not getting captured? #93

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Aariq opened this issue Dec 1, 2023 · 1 comment · Fixed by #73
Closed

sulfonate groups not getting captured? #93

Aariq opened this issue Dec 1, 2023 · 1 comment · Fixed by #73
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@Aariq
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Aariq commented Dec 1, 2023

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 Aariq added bug Something isn't working question Further information is requested labels Dec 1, 2023
@Aariq
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Aariq commented Dec 8, 2023

Fixed in #73

@Aariq Aariq linked a pull request Dec 8, 2023 that will close this issue
Add missing SMARTS strings and correctness tests for get_fx_groups() #73
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Add missing SMARTS strings and correctness tests for get_fx_groups() Meredith-Lab/volcalc
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