diff --git a/R/prepare_libraries_rt.R b/R/prepare_libraries_rt.R index 0ea15f74b..26d5dc5f4 100644 --- a/R/prepare_libraries_rt.R +++ b/R/prepare_libraries_rt.R @@ -69,6 +69,24 @@ prepare_libraries_rt <- !is.null(x) }) |> unlist()] + mgf_exp <- mgf_exp |> + lapply( + FUN = full_or_null + ) + temp_exp <- temp_exp[temp_exp |> + lapply(FUN = function(x) { + !is.null(x) + }) |> + unlist()] + mgf_is <- mgf_is |> + lapply( + FUN = full_or_null + ) + temp_is <- temp_is[temp_is |> + lapply(FUN = function(x) { + !is.null(x) + }) |> + unlist()] if (length(mgf_exp) == 0) { mgf_exp <- NULL } @@ -300,7 +318,7 @@ prepare_libraries_rt <- rm(df_rts) if (nrow(rts) == 0) { - log_debug("No retention time library found, returning empty table.") + log_debug("No retention time library found, returning empty organism table.") sop <- tidytable::tidytable( structure_smiles = NA_character_, structure_inchikey = NA_character_, @@ -310,7 +328,7 @@ prepare_libraries_rt <- } if (nrow(rts) == 0) { - log_debug("No retention time library found, returning empty tables") + log_debug("No retention time library found, returning empty retention time table.") rts <- tidytable::tidytable( rt = NA_real_, candidate_structure_inchikey_no_stereo = NA_character_, diff --git a/R/prepare_params.R b/R/prepare_params.R index d607646e0..e3081e7c8 100644 --- a/R/prepare_params.R +++ b/R/prepare_params.R @@ -29,7 +29,8 @@ prepare_params <- function(params_small = get_params(step = "prepare_params"), ann_thr_ms1_bio <- params_advanced$annotations$thresholds$ms1$biological ann_thr_ms1_che <- params_advanced$annotations$thresholds$ms1$chemical ann_thr_ms1_con <- params_advanced$annotations$thresholds$ms1$condition - ann_thr_ms2_sim <- params_advanced$annotations$thresholds$ms2$similarity + ann_thr_ms2_sim_ann <- params_advanced$annotations$thresholds$ms2$similarity$annotation + ann_thr_ms2_sim_edg <- params_advanced$annotations$thresholds$ms2$similarity$edges fil_pat <- params_advanced$files$pattern fil_ann_raw_spe <- params_advanced$files$annotations$raw$spectral fil_ann_raw_spe_gnp <- params_advanced$files$annotations$raw$spectral$gnps @@ -245,8 +246,8 @@ prepare_params <- function(params_small = get_params(step = "prepare_params"), annotate_spectra = { yamls_params$annotate_spectra$annotations$ms2approx <- ann_ms2_app - yamls_params$annotate_spectra$annotations$thresholds$ms2$similarity <- - ann_thr_ms2_sim + yamls_params$annotate_spectra$annotations$thresholds$ms2$similarity$annotation <- + ann_thr_ms2_sim_ann yamls_params$annotate_spectra$files$annotations$raw$spectral$spectral <- fil_ann_raw_spe_spe yamls_params$annotate_spectra$files$libraries$spectral$exp$neg <- @@ -275,8 +276,8 @@ prepare_params <- function(params_small = get_params(step = "prepare_params"), fil_net_spe_com_raw }, create_edges_spectra = { - yamls_params$create_edges_spectra$annotations$thresholds$ms2$similarity <- - ann_thr_ms2_sim + yamls_params$create_edges_spectra$annotations$thresholds$ms2$similarity$edges <- + ann_thr_ms2_sim_edg yamls_params$create_edges_spectra$files$networks$spectral$edges$raw$spectral <- fil_net_spe_edg_raw_spe yamls_params$create_edges_spectra$files$spectral$raw <- diff --git a/inst/params/default/prepare_libraries_rt.yaml b/inst/params/default/prepare_libraries_rt.yaml index 7809dccac..301a57a35 100644 --- a/inst/params/default/prepare_libraries_rt.yaml +++ b/inst/params/default/prepare_libraries_rt.yaml @@ -15,7 +15,7 @@ files: #' List of experimental temporal libraries. exp: #' List of experimental temporal libraries (CSV). STRING - csv: ~ + csv: [ ] #' List of experimental temporal libraries (MGF). mgf: @@ -28,7 +28,7 @@ files: #' List of in silico temporal libraries. is: #' List of in silico temporal libraries (CSV). STRING - csv: ~ + csv: [ ] #' List of in silico temporal libraries (MGF). mgf: