view isolib.R @ 4:2b1118bce0b1 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit e21ab1b7f16bc0a58b33b8e46f828e150372c307

library(enviPat)
library(Spectra)
library(MsBackendMsp)
library(MetaboCoreUtils)
library(readr)
library(tidyselect)


parse_args <- function() {
    args <- commandArgs(trailingOnly = TRUE)

    compound_table <- read_tsv(
        file = args[1],
        col_types = "ccd",
        col_select = all_of(c("name", "formula")) | any_of("rt")
    )

    parsed <- list(
        compound_table = compound_table,
        adducts_to_use = c(unlist(strsplit(args[2], ",", fixed = TRUE))),
        threshold = as.numeric(args[3]),
        append_adducts = args[4],
        append_isotopes = args[5],
        out_format = args[6],
        outfile = args[7]
    )
    return(parsed)
}

generate_isotope_spectra <- function(compound_table,
                                     adducts_to_use,
                                     append_adducts,
                                     threshold) {
    data(isotopes)
    data(adducts)

    monoisotopic <- isotopes |>
        dplyr::group_by(element) |>
        dplyr::slice_max(abundance, n = 1) |>
        dplyr::filter(!stringr::str_detect(element, "\\[|\\]"))

    chemforms <- check_chemform(isotopes, compound_table$formula)[, 2]
    spectra <- data.frame()

    for (current in adducts_to_use) {
        adduct <- adducts[adducts$Name == current, ]
        multiplied_chemforms <- multiform(chemforms, adduct$Mult)

        if (adduct$Ion_mode == "negative") {
            merged_chemforms <- subform(multiplied_chemforms, adduct$Formula_ded)
        } else {
            merged_chemforms <- mergeform(multiplied_chemforms, adduct$Formula_add)
        }

        charge_string <- paste0(
            if (adduct$Charge > 0) "+" else "-",
            if (abs(adduct$Charge) > 1) abs(adduct$Charge) else ""
        )
        adduct_string <- paste0("[", adduct$Name, "]", charge_string)
        precursor_mz <- calculateMass(multiplied_chemforms) + adduct$Mass

        if (append_adducts == TRUE) {
            names <- paste(
                compound_table$name,
                paste0("(", adduct$Name, ")"),
                sep = " "
            )
        } else {
            names <- compound_table$name
        }

        spectra_df <- data.frame(
            name = names,
            adduct = adduct_string,
            formula = chemforms,
            charge = adduct$Charge,
            ionization_mode = adduct$Ion_mode,
            precursor_mz = precursor_mz,
            msLevel = as.integer(1)
        )

        if ("rt" %in% colnames(compound_table)) {
            spectra_df$retention_time <- compound_table$rt
        }

        patterns <- enviPat::isopattern(
            isotopes = isotopes,
            chemforms = merged_chemforms,
            charge = adduct$Charge,
            threshold = threshold,
        )

        mzs <- list()
        intensities <- list()
        isos <- list()

        for (i in seq_along(patterns)) {
            mzs <- append(mzs, list(patterns[[i]][, 1]))
            intensities <- append(intensities, list(patterns[[i]][, 2]))

            # select all columns which describe the elemental composition
            # remove all 12C, 35Cl etc.
            # remove isotopes which don't occur
            compositions <- as.data.frame(patterns[[i]][, -c(1, 2)]) |>
                dplyr::select(-tidyselect::any_of(monoisotopic$isotope)) |>
                dplyr::select_if(~ !all(. == 0))

            # combine elemental composition into single string
            compositions <- compositions |>
                dplyr::rowwise() |>
                dplyr::mutate(isotopes = paste(
                    purrr::map2_chr(
                        names(compositions),
                        dplyr::c_across(everything()),
                        ~ paste(.x, .y, sep = ":")
                    ),
                    collapse = ", "
                )) |>
                dplyr::ungroup() |>
                dplyr::select(isotopes)
            isos <- append(isos, list(compositions$isotopes))
        }

        spectra_df$mz <- mzs
        spectra_df$intensity <- intensities
        spectra_df$isotopes <- isos
        spectra <- rbind(spectra, spectra_df)
    }
    return(spectra)
}

write_to_msp <- function(spectra, file) {
    sps <- Spectra(dplyr::select(spectra, -isotopes))
    export(sps, MsBackendMsp(), file = file)
}

write_to_table <- function(spectra, file, append_isotopes) {
    entries <- spectra |>
        dplyr::rowwise() |>
        dplyr::mutate(peaks = paste(unlist(mz), collapse = ";")) |>
        dplyr::mutate(isos = paste(unlist(isotopes), collapse = ";"))
    result <- tidyr::separate_longer_delim(
        entries,
        all_of(c("peaks", "isos")),
        ";"
    )
    result <- result |>
        dplyr::select(-c("mz", "intensity", "isotopes")) |>
        dplyr::rename(mz = peaks, isotopes = isos, rt = retention_time)

    if (append_isotopes) {
        result <- result |>
            dplyr::mutate(result,
                full_formula = paste0(formula, " (", isotopes, ")")
            ) |>
            dplyr::select(-all_of(c("formula", "isotopes"))) |>
            dplyr::rename(formula = full_formula) |>
            dplyr::relocate(formula, .after = name)
    }
    readr::write_tsv(result, file = file)
}

main <- function() {
    args <- parse_args()
    spectra <- generate_isotope_spectra(
        args$compound_table,
        args$adducts_to_use,
        args$append_adducts,
        args$threshold
    )

    if (args$out_format == "msp") {
        write_to_msp(spectra, args$outfile)
    } else if (args$out_format == "tabular") {
        write_to_table(spectra, args$outfile, args$append_isotopes)
    }
}

# Call the main function
main()