added function to get wf and lf data and corresponding test
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710
scripts/functions/dm_om_data.R
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710
scripts/functions/dm_om_data.R
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#!/usr/bin/env Rscript
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#########################################################
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# TASK: Script to format data for dm om plots:
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# generating WF and LF data for each of the parameters
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# duet, mcsm-lig, foldx, deepddg, dynamut2, mcsm-na, mcsm-ppi2, encom, dynamut..etc
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# Called by get_plotting_dfs.R
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# dm_om_wf_lf_data()
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# Input: data with all parameters (merged_df3, my_use case)
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# gene: [conditional generation of dfs like mcsm-NA, mcsm-ppi2 as not all genes have all these values]
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# colnames_to_extract = c("mutationinformation"
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# , "duet_affinity_change...")
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# ligand_dist_colname = LigDist_colname # from globals
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# dr_muts = dr_muts_col # from globals ...dr_mutations_<drug>
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# other_muts = other_muts_col # from globals ...other_mutations_<drug>
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# snp_colname = "mutationinformation"
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# aa_pos_colname = "position" # to sort df by
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# mut_colname = "mutation"
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# mut_info_colname = "mutation_info"
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# mut_info_label_colname = "mutation_info_labels" # if empty, below used
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# dr_other_muts_labels = c("DM", "OM") # only used if ^^ = ""
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# categ_cols_to_factor: converts the cols with '_outcome'and 'info' to factor
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# TO DO: SHINY
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#1)
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#2)
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##################################################################
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dm_om_wf_lf_data <- function(df
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, gene_name = gene # from globals
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, colnames_to_extract
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, ligand_dist_colname = LigDist_colname # from globals
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, dr_muts = dr_muts_col # from globals
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, other_muts = other_muts_col # from globals
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, snp_colname = "mutationinformation"
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, aa_pos_colname = "position" # to sort df by
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, mut_colname = "mutation"
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, mut_info_colname = "mutation_info"
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, mut_info_label_colname = "mutation_info_labels" # if empty, below used
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, dr_other_muts_labels = c("DM", "OM") # only used if ^^ = ""
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, categ_cols_to_factor){
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# Initialise the required dfs based on gene name
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geneL_normal = c("pnca")
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#geneL_na_dy = c("gid")
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geneL_na = c("gid", "rpob")
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geneL_dy = c("gid")
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geneL_ppi2 = c("alr", "embb", "katg", "rpob")
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# common_dfs
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common_dfsL = list(
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wf_duet = data.frame()
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, lf_duet = data.frame()
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, wf_mcsm_lig = data.frame()
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, lf_mcsm_lig = data.frame()
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, wf_foldx = data.frame()
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, lf_foldx = data.frame()
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, wf_deepddg = data.frame()
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, lf_deepddg = data.frame()
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, wf_dynamut2 = data.frame()
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, lf_dynamut2 = data.frame()
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, wf_consurf = data.frame()
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, lf_consurf = data.frame()
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, wf_snap2 = data.frame()
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, lf_snap2 = data.frame()
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)
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# additional dfs
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if (tolower(gene_name)%in%geneL_normal){
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wf_lf_dataL = common_dfsL
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}
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if (tolower(gene_name)%in%geneL_na){
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additional_dfL = list(
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wf_mcsm_na = data.frame()
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, lf_mcsm_na = data.frame()
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)
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wf_lf_dataL = c(common_dfsL, additional_dfL)
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}
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if (tolower(gene_name)%in%geneL_ppi2){
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additional_dfL = list(
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wf_mcsm_ppi2 = data.frame()
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, lf_mcsm_ppi2 = data.frame()
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)
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wf_lf_dataL = c(common_dfsL, additional_dfL)
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}
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if (tolower(gene_name)%in%geneL_dy){
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additional_dfL = list(
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wf_mcsm_na = data.frame()
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, lf_mcsm_na = data.frame()
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, wf_dynamut = data.frame()
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, lf_dynamut = data.frame()
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, wf_encomddg = data.frame()
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, lf_encomddg = data.frame()
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, wf_encomdds = data.frame()
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, lf_encomdds = data.frame()
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, wf_sdm = data.frame()
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, lf_sdm = data.frame()
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, wf_mcsm = data.frame()
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, lf_mcsm = data.frame()
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)
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wf_lf_dataL = c(common_dfsL, additional_dfL)
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}
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cat("\nInitializing an empty list of length:"
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, length(wf_lf_dataL))
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#=======================================================================
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if (missing(colnames_to_extract)){
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colnames_to_extract = c(snp_colname
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, mut_colname, mut_info_colname, mut_info_label_colname
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, aa_pos_colname
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, LigDist_colname
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, "duet_stability_change" , "duet_scaled" , "duet_outcome"
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, "ligand_affinity_change", "affinity_scaled" , "ligand_outcome"
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, "ddg_foldx" , "foldx_scaled" , "foldx_outcome"
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, "deepddg" , "deepddg_scaled" , "deepddg_outcome"
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, "asa" , "rsa"
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, "rd_values" , "kd_values"
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, "log10_or_mychisq" , "neglog_pval_fisher" , "af"
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, "ddg_dynamut2" , "ddg_dynamut2_scaled", "ddg_dynamut2_outcome"
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, "mcsm_ppi2_affinity" , "mcsm_ppi2_scaled" , "mcsm_ppi2_outcome"
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, "consurf_score" , "consurf_scaled" #, "consurf_outcome"
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, "snap2_score" , "snap2_scaled" , "snap2_outcome"
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, "mcsm_na_affinity" , "mcsm_na_scaled" , "mcsm_na_outcome"
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, "ddg_dynamut" , "ddg_dynamut_scaled" , "ddg_dynamut_outcome"
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, "ddg_encom" , "ddg_encom_scaled" , "ddg_encom_outcome"
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, "dds_encom" , "dds_encom_scaled" , "dds_encom_outcome"
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, "ddg_mcsm" , "ddg_mcsm_scaled" , "ddg_mcsm_outcome"
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, "ddg_sdm" , "ddg_sdm_scaled" , "ddg_sdm_outcome"
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, "ddg_duet" , "ddg_duet_scaled" , "ddg_duet_outcome")
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}else{
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colnames_to_extract = c(mut_colname, mut_info_colname, mut_info_label_colname
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, aa_pos_colname, LigDist_colname
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, colnames_to_extract)
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}
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comb_df = df[, colnames(df)%in%colnames_to_extract]
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comb_df_s = dplyr::arrange(comb_df, aa_pos_colname)
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#=======================================================================
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if(missing(categ_cols_to_factor)){
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categ_cols_to_factor = grep( "_outcome|_info", colnames(comb_df_s) )
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}else{
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categ_cols_to_factor = categ_cols_to_factor
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}
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#fact_cols = colnames(comb_df_s)[grepl( "_outcome|_info", colnames(comb_df_s) )]
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fact_cols = colnames(comb_df_s)[categ_cols_to_factor]
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if (any(lapply(comb_df_s[, fact_cols], class) == "character")){
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cat("\nChanging", length(categ_cols_to_factor), "cols to factor")
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comb_df_s[, fact_cols] <- lapply(comb_df_s[, fact_cols], as.factor)
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if (all(lapply(comb_df_s[, fact_cols], class) == "factor")){
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cat("\nSuccessful: cols changed to factor")
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}
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}else{
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cat("\nRequested cols aready factors")
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}
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#=======================================================================
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table(comb_df_s[[mut_info_colname]])
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# further checks to make sure dr and other muts are indeed unique
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dr_muts = comb_df_s[comb_df_s[[mut_info_colname]] == dr_muts,]
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dr_muts_names = unique(dr_muts$mutation)
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other_muts = comb_df_s[comb_df_s[[mut_info_colname]] == other_muts,]
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other_muts_names = unique(other_muts$mutation)
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if ( table(dr_muts_names%in%other_muts_names)[[1]] == length(dr_muts_names) &&
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table(other_muts_names%in%dr_muts_names)[[1]] == length(other_muts_names) ){
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cat("PASS: dr and other muts are indeed unique")
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}else{
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cat("FAIL: dr and others muts are NOT unique!")
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quit()
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}
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# pretty display names i.e. labels to reduce major code duplication later
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foo_cnames = data.frame(colnames(comb_df_s))
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names(foo_cnames) <- "old_name"
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stability_suffix <- paste0(delta_symbol, delta_symbol, "G")
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flexibility_suffix <- paste0(delta_symbol, delta_symbol, "S")
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lig_dn = paste0("Ligand distance (", angstroms_symbol, ")"); lig_dn
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mcsm_lig_dn = paste0("Ligand affinity (log fold change)"); mcsm_lig_dn
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duet_dn = paste0("DUET ", stability_suffix); duet_dn
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foldx_dn = paste0("FoldX ", stability_suffix); foldx_dn
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deepddg_dn = paste0("Deepddg " , stability_suffix); deepddg_dn
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dynamut2_dn = paste0("Dynamut2 " , stability_suffix); dynamut2_dn
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mcsm_na_dn = paste0("mCSM-NA affinity ", stability_suffix); mcsm_na_dn
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mcsm_ppi2_dn = paste0("mCSM-PPI2 affinity ", stability_suffix); mcsm_ppi2_dn
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consurf_dn = paste0("Consurf"); consurf_dn
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snap2_dn = paste0("SNAP2"); snap2_dn
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dynamut_dn = paste0("Dynamut ", stability_suffix); dynamut_dn
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encom_ddg_dn = paste0("EnCOM " , stability_suffix); encom_ddg_dn
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encom_dds_dn = paste0("EnCOM " , flexibility_suffix ); encom_dds_dn
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sdm_dn = paste0("SDM " , stability_suffix); sdm_dn
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mcsm_dn = paste0("mCSM " , stability_suffix ); mcsm_dn
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# change column names: plyr
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new_colnames = c(asa = "ASA"
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, rsa = "RSA"
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, rd_values = "RD"
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, kd_values = "KD"
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, log10_or_mychisq = "Log10 (OR)"
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, neglog_pval_fisher = "-Log (P)"
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, af = "MAF"
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#, ligand_dist_colname = lig_dn # cannot handle variable name 'ligand_dist_colname'
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, affinity_scaled = mcsm_lig_dn
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, duet_scaled = duet_dn
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, foldx_scaled = foldx_dn
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, deepddg_scaled = deepddg_dn
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, ddg_dynamut2_scaled = dynamut2_dn
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, mcsm_na_scaled = mcsm_na_dn
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, mcsm_ppi2_affinity = mcsm_ppi2_dn
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, consurf_score = consurf_dn
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, snap2_score = snap2_dn
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, ddg_dynamut_scaled = dynamut_dn
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, ddg_encom_scaled = encom_ddg_dn
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, dds_encom_scaled = encom_dds_dn
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, ddg_sdm = sdm_dn
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, ddg_mcsm = mcsm_dn)
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comb_df_sl1 = plyr::rename(comb_df_s
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, replace = new_colnames
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, warn_missing = T
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, warn_duplicated = T)
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# renaming colname using variable i.e ligand_dist_colname: dplyr
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comb_df_sl = comb_df_sl1 %>% dplyr::rename(!!lig_dn := all_of(ligand_dist_colname))
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names(comb_df_sl)
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#####################################################################
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if (mut_info_label_colname == "") {
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cat("\nAssigning labels:", dr_other_muts_labels, "--> to column:", mut_info_colname)
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table(comb_df_sl[[mut_info_colname]])
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# dr_muts
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levels(comb_df_sl[[mut_info_colname]])[levels(comb_df_sl[[mut_info_colname]])==dr_muts] <- dr_other_muts_labels[[1]]
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# other_muts
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levels(comb_df_sl[[mut_info_colname]])[levels(comb_df_sl[[mut_info_colname]])==other_muts] <- dr_other_muts_labels[[2]]
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table(comb_df_sl[[mut_info_colname]])
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static_cols1 = mut_info_colname
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}else{
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table(comb_df_sl[[mut_info_label_colname]])
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static_cols1 = mut_info_label_colname
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}
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#######################################################################
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#======================
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# Selecting dfs
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# with appropriate cols
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#=======================
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static_cols_start = c(snp_colname
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, aa_pos_colname
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, mut_colname
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, static_cols1)
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# ordering is important!
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static_cols_end = c(lig_dn
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, "ASA"
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, "RSA"
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, "RD"
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, "KD"
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, "MAF"
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, "Log10 (OR)"
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, "-Log (P)")
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#########################################################################
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#==============
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# DUET
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#==============
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# WF data: duet
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cols_to_select_duet = c(static_cols_start, c("duet_outcome", duet_dn), static_cols_end)
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wf_duet = comb_df_sl[, cols_to_select_duet]
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#pivot_cols_ps = cols_to_select_ps[1:5]; pivot_cols_ps
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pivot_cols_duet = cols_to_select_duet[1: (length(static_cols_start) + 1)]; pivot_cols_duet
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expected_rows_lf = nrow(wf_duet) * (length(wf_duet) - length(pivot_cols_duet))
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expected_rows_lf
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# LF data: duet
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lf_duet = gather(wf_duet
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, key = param_type
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, value = param_value
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, all_of(duet_dn):tail(static_cols_end,1)
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, factor_key = TRUE)
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if (nrow(lf_duet) == expected_rows_lf){
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cat("\nPASS: long format data created for ", duet_dn)
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}else{
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cat("\nFAIL: long format data could not be created for duet")
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quit()
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}
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# Assign them to the output list
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wf_lf_dataL[['wf_duet']] = wf_duet
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wf_lf_dataL[['lf_duet']] = lf_duet
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############################################################################
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#==============
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# mCSM-lig
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#==============
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# WF data: mcsm_lig
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cols_to_select_mcsm_lig = c(static_cols_start, c("ligand_outcome", mcsm_lig_dn), static_cols_end)
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wf_mcsm_lig = comb_df_sl[, cols_to_select_mcsm_lig]
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pivot_cols_mcsm_lig = cols_to_select_mcsm_lig[1: (length(static_cols_start) + 1)]; pivot_cols_mcsm_lig
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expected_rows_lf = nrow(wf_mcsm_lig) * (length(wf_mcsm_lig) - length(pivot_cols_mcsm_lig))
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expected_rows_lf
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||||||
|
# LF data: mcsm_lig
|
||||||
|
lf_mcsm_lig = gather(wf_mcsm_lig
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(mcsm_lig_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_mcsm_lig) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for ", mcsm_lig_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for mcsm_lig")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_mcsm_lig']] = wf_mcsm_lig
|
||||||
|
wf_lf_dataL[['lf_mcsm_lig']] = lf_mcsm_lig
|
||||||
|
############################################################################
|
||||||
|
#==============
|
||||||
|
# FoldX
|
||||||
|
#==============
|
||||||
|
# WF data: Foldx
|
||||||
|
cols_to_select_foldx= c(static_cols_start, c("foldx_outcome", foldx_dn), static_cols_end)
|
||||||
|
wf_foldx = comb_df_sl[, cols_to_select_foldx]
|
||||||
|
|
||||||
|
pivot_cols_foldx = cols_to_select_foldx[1: (length(static_cols_start) + 1)]; pivot_cols_foldx
|
||||||
|
expected_rows_lf = nrow(wf_foldx) * (length(wf_foldx) - length(pivot_cols_foldx))
|
||||||
|
expected_rows_lf
|
||||||
|
|
||||||
|
# LF data: Foldx
|
||||||
|
lf_foldx = gather(wf_foldx
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(foldx_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_foldx) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for ", foldx_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for duet")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_foldx']] = wf_foldx
|
||||||
|
wf_lf_dataL[['lf_foldx']] = lf_foldx
|
||||||
|
|
||||||
|
############################################################################
|
||||||
|
#==============
|
||||||
|
# Deepddg
|
||||||
|
#==============
|
||||||
|
# WF data: deepddg
|
||||||
|
cols_to_select_deepddg = c(static_cols_start, c("deepddg_outcome", deepddg_dn), static_cols_end)
|
||||||
|
wf_deepddg = comb_df_sl[, cols_to_select_deepddg]
|
||||||
|
|
||||||
|
pivot_cols_deepddg = cols_to_select_deepddg[1: (length(static_cols_start) + 1)]; pivot_cols_deepddg
|
||||||
|
expected_rows_lf = nrow(wf_deepddg) * (length(wf_deepddg) - length(pivot_cols_deepddg))
|
||||||
|
expected_rows_lf
|
||||||
|
|
||||||
|
# LF data: Deepddg
|
||||||
|
lf_deepddg = gather(wf_deepddg
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(deepddg_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_deepddg) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for ", deepddg_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for duet")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_deepddg']] = wf_deepddg
|
||||||
|
wf_lf_dataL[['lf_deepddg']] = lf_deepddg
|
||||||
|
############################################################################
|
||||||
|
#==============
|
||||||
|
# Dynamut2: LF
|
||||||
|
#==============
|
||||||
|
# WF data: dynamut2
|
||||||
|
cols_to_select_dynamut2 = c(static_cols_start, c("ddg_dynamut2_outcome", dynamut2_dn), static_cols_end)
|
||||||
|
wf_dynamut2 = comb_df_sl[, cols_to_select_dynamut2]
|
||||||
|
|
||||||
|
pivot_cols_dynamut2 = cols_to_select_dynamut2[1: (length(static_cols_start) + 1)]; pivot_cols_dynamut2
|
||||||
|
expected_rows_lf = nrow(wf_dynamut2) * (length(wf_dynamut2) - length(pivot_cols_dynamut2))
|
||||||
|
expected_rows_lf
|
||||||
|
|
||||||
|
# LF data: dynamut2
|
||||||
|
lf_dynamut2 = gather(wf_dynamut2
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(dynamut2_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_dynamut2) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for ", dynamut2_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for duet")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_dynamut2']] = wf_dynamut2
|
||||||
|
wf_lf_dataL[['lf_dynamut2']] = lf_dynamut2
|
||||||
|
############################################################################
|
||||||
|
#==================
|
||||||
|
# Consurf: LF
|
||||||
|
#https://consurf.tau.ac.il/overview.php
|
||||||
|
# consurf_score:
|
||||||
|
# <0 (below average): slowly evolving i.e CONSERVED
|
||||||
|
# >0 (above average): rapidly evolving, i.e VARIABLE
|
||||||
|
#table(df$consurf_colour_rev)
|
||||||
|
# TODO
|
||||||
|
#1--> "most_variable", 2--> "", 3-->"", 4-->""
|
||||||
|
#5-->"", 6-->"", 7-->"", 8-->"", 9-->"most_conserved"
|
||||||
|
#====================
|
||||||
|
# FIXME: if you add category column to consurf
|
||||||
|
#cols_to_select_consurf = c(static_cols_start, c("consurf_outcome", consurf_dn), static_cols_end)
|
||||||
|
#wf_consurf = comb_df_sl[, cols_to_select_consurf]
|
||||||
|
#pivot_cols_consurf = cols_to_select_consurf[1: (length(static_cols_start) + 1)]; pivot_cols_consurf
|
||||||
|
|
||||||
|
# WF data: consurf
|
||||||
|
cols_to_select_consurf = c(static_cols_start, c(consurf_dn), static_cols_end)
|
||||||
|
wf_consurf = comb_df_sl[, cols_to_select_consurf]
|
||||||
|
|
||||||
|
pivot_cols_consurf = cols_to_select_consurf[1: (length(static_cols_start))]; pivot_cols_consurf
|
||||||
|
expected_rows_lf = nrow(wf_consurf) * (length(wf_consurf) - length(pivot_cols_consurf))
|
||||||
|
expected_rows_lf
|
||||||
|
|
||||||
|
# LF data: consurf
|
||||||
|
lf_consurf = gather(wf_consurf
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(consurf_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_consurf) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for ", consurf_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for duet")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_consurf']] = wf_consurf
|
||||||
|
wf_lf_dataL[['lf_consurf']] = lf_consurf
|
||||||
|
###########################################################################
|
||||||
|
#==============
|
||||||
|
# SNAP2: LF
|
||||||
|
#==============
|
||||||
|
# WF data: snap2
|
||||||
|
cols_to_select_snap2 = c(static_cols_start, c("snap2_outcome", snap2_dn), static_cols_end)
|
||||||
|
wf_snap2 = comb_df_sl[, cols_to_select_snap2]
|
||||||
|
|
||||||
|
pivot_cols_snap2 = cols_to_select_snap2[1: (length(static_cols_start) + 1)]; pivot_cols_snap2
|
||||||
|
expected_rows_lf = nrow(wf_snap2) * (length(wf_snap2) - length(pivot_cols_snap2))
|
||||||
|
expected_rows_lf
|
||||||
|
|
||||||
|
# LF data: snap2
|
||||||
|
lf_snap2 = gather(wf_snap2
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(snap2_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_snap2) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for ", snap2_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for duet")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_snap2']] = wf_snap2
|
||||||
|
wf_lf_dataL[['lf_snap2']] = lf_snap2
|
||||||
|
|
||||||
|
############################################################################
|
||||||
|
if (tolower(gene_name)%in%geneL_na){
|
||||||
|
#==============
|
||||||
|
# mCSM-NA: LF
|
||||||
|
#==============
|
||||||
|
# WF data: mcsm-na
|
||||||
|
cols_to_select_mcsm_na = c(static_cols_start, c("mcsm_na_outcome", mcsm_na_dn), static_cols_end)
|
||||||
|
wf_mcsm_na = comb_df_sl[, cols_to_select_mcsm_na]
|
||||||
|
|
||||||
|
pivot_cols_mcsm_na = cols_to_select_mcsm_na[1: (length(static_cols_start) + 1)]; pivot_cols_mcsm_na
|
||||||
|
expected_rows_lf = nrow(wf_mcsm_na) * (length(wf_mcsm_na) - length(pivot_cols_mcsm_na))
|
||||||
|
expected_rows_lf
|
||||||
|
|
||||||
|
# LF data: mcsm-na
|
||||||
|
lf_mcsm_na = gather(wf_mcsm_na
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(mcsm_na_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_mcsm_na) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for ", mcsm_na_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for duet")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_mcsm_na']] = wf_mcsm_na
|
||||||
|
wf_lf_dataL[['lf_mcsm_na']] = lf_mcsm_na
|
||||||
|
|
||||||
|
}
|
||||||
|
#-------------------------------------------------------------------
|
||||||
|
if (tolower(gene_name)%in%geneL_ppi2){
|
||||||
|
#==============
|
||||||
|
# mCSM-PPI2: LF
|
||||||
|
#==============
|
||||||
|
# WF data: mcsm-ppi2
|
||||||
|
cols_to_select_mcsm_ppi2 = c(static_cols_start, c("mcsm_ppi2_outcome", mcsm_ppi2_dn), static_cols_end)
|
||||||
|
wf_mcsm_ppi2 = comb_df_sl[, cols_to_select_mcsm_ppi2]
|
||||||
|
|
||||||
|
pivot_cols_mcsm_ppi2 = cols_to_select_mcsm_ppi2[1: (length(static_cols_start) + 1)]; pivot_cols_mcsm_ppi2
|
||||||
|
expected_rows_lf = nrow(wf_mcsm_ppi2) * (length(wf_mcsm_ppi2) - length(pivot_cols_mcsm_ppi2))
|
||||||
|
expected_rows_lf
|
||||||
|
|
||||||
|
# LF data: mcsm-ppi2
|
||||||
|
lf_mcsm_ppi2 = gather(wf_mcsm_ppi2
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(mcsm_ppi2_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_mcsm_ppi2) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for ", mcsm_ppi2_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for duet")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_mcsm_ppi2']] = wf_mcsm_ppi2
|
||||||
|
wf_lf_dataL[['lf_mcsm_ppi2']] = lf_mcsm_ppi2
|
||||||
|
|
||||||
|
}
|
||||||
|
#-------------------------------------------------------------------
|
||||||
|
if (tolower(gene_name)%in%geneL_dy){
|
||||||
|
#==============
|
||||||
|
# Dynamut: LF
|
||||||
|
#==============
|
||||||
|
# WF data: dynamut
|
||||||
|
cols_to_select_dynamut = c(static_cols_start, c("ddg_dynamut_outcome", dynamut_dn), static_cols_end)
|
||||||
|
wf_dynamut = comb_df_sl[, cols_to_select_dynamut]
|
||||||
|
|
||||||
|
pivot_cols_dynamut = cols_to_select_dynamut[1: (length(static_cols_start) + 1)]; pivot_cols_dynamut
|
||||||
|
expected_rows_lf = nrow(wf_dynamut) * (length(wf_dynamut) - length(pivot_cols_dynamut))
|
||||||
|
expected_rows_lf
|
||||||
|
|
||||||
|
# LF data: dynamut
|
||||||
|
lf_dynamut = gather(wf_dynamut
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(dynamut_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_dynamut) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for ", dynamut_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for duet")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_dynamut']] = wf_dynamut
|
||||||
|
wf_lf_dataL[['lf_dynamut']] = lf_dynamut
|
||||||
|
|
||||||
|
#-------------------------------------------------------------------------
|
||||||
|
#==============
|
||||||
|
# EnCOM ddg: LF
|
||||||
|
#==============
|
||||||
|
# WF data: encomddg
|
||||||
|
cols_to_select_encomddg = c(static_cols_start, c("ddg_encom_outcome", encom_ddg_dn), static_cols_end)
|
||||||
|
wf_encomddg = comb_df_sl[, cols_to_select_encomddg]
|
||||||
|
|
||||||
|
pivot_cols_encomddg = cols_to_select_encomddg[1: (length(static_cols_start) + 1)]; pivot_cols_encomddg
|
||||||
|
expected_rows_lf = nrow(wf_encomddg ) * (length(wf_encomddg ) - length(pivot_cols_encomddg))
|
||||||
|
expected_rows_lf
|
||||||
|
|
||||||
|
# LF data: encomddg
|
||||||
|
lf_encomddg = gather(wf_encomddg
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(encom_ddg_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_encomddg) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for ", encom_ddg_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for duet")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_encomddg']] = wf_encomddg
|
||||||
|
wf_lf_dataL[['lf_encomddg']] = lf_encomddg
|
||||||
|
#-------------------------------------------------------------------------
|
||||||
|
#==============
|
||||||
|
# EnCOM dds: LF
|
||||||
|
#==============
|
||||||
|
# WF data: encomdds
|
||||||
|
cols_to_select_encomdds = c(static_cols_start, c("dds_encom_outcome", encom_dds_dn), static_cols_end)
|
||||||
|
wf_encomdds = comb_df_sl[, cols_to_select_encomdds]
|
||||||
|
|
||||||
|
pivot_cols_encomdds = cols_to_select_encomdds[1: (length(static_cols_start) + 1)]; pivot_cols_encomdds
|
||||||
|
expected_rows_lf = nrow(wf_encomdds) * (length(wf_encomdds) - length(pivot_cols_encomdds))
|
||||||
|
expected_rows_lf
|
||||||
|
|
||||||
|
# LF data: encomdds
|
||||||
|
lf_encomdds = gather(wf_encomdds
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(encom_dds_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_encomdds) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for", encom_dds_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for duet")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_encomdds']] = wf_encomdds
|
||||||
|
wf_lf_dataL[['lf_encomdds']] = lf_encomdds
|
||||||
|
#-------------------------------------------------------------------------
|
||||||
|
#==============
|
||||||
|
# SDM: LF
|
||||||
|
#==============
|
||||||
|
# WF data: sdm
|
||||||
|
cols_to_select_sdm = c(static_cols_start, c("ddg_sdm_outcome", sdm_dn), static_cols_end)
|
||||||
|
wf_sdm = comb_df_sl[, cols_to_select_sdm]
|
||||||
|
|
||||||
|
pivot_cols_sdm = cols_to_select_sdm[1: (length(static_cols_start) + 1)]; pivot_cols_sdm
|
||||||
|
expected_rows_lf = nrow(wf_sdm) * (length(wf_sdm) - length(pivot_cols_sdm))
|
||||||
|
expected_rows_lf
|
||||||
|
|
||||||
|
# LF data: sdm
|
||||||
|
lf_sdm = gather(wf_sdm
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(sdm_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_sdm) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for", sdm_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for duet")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_sdm']] = wf_sdm
|
||||||
|
wf_lf_dataL[['lf_sdm']] = lf_sdm
|
||||||
|
#-------------------------------------------------------------------------
|
||||||
|
#==============
|
||||||
|
# mCSM: LF
|
||||||
|
#==============
|
||||||
|
# WF data: mcsm
|
||||||
|
cols_to_select_mcsm = c(static_cols_start, c("ddg_mcsm_outcome", mcsm_dn), static_cols_end)
|
||||||
|
wf_mcsm = comb_df_sl[, cols_to_select_mcsm]
|
||||||
|
|
||||||
|
pivot_cols_mcsm = cols_to_select_mcsm[1: (length(static_cols_start) + 1)]; pivot_cols_mcsm
|
||||||
|
expected_rows_lf = nrow(wf_mcsm) * (length(wf_mcsm) - length(pivot_cols_mcsm))
|
||||||
|
expected_rows_lf
|
||||||
|
|
||||||
|
# LF data: mcsm
|
||||||
|
lf_mcsm = gather(wf_mcsm
|
||||||
|
, key = param_type
|
||||||
|
, value = param_value
|
||||||
|
, all_of(mcsm_dn):tail(static_cols_end,1)
|
||||||
|
, factor_key = TRUE)
|
||||||
|
|
||||||
|
if (nrow(lf_mcsm) == expected_rows_lf){
|
||||||
|
cat("\nPASS: long format data created for", mcsm_dn)
|
||||||
|
}else{
|
||||||
|
cat("\nFAIL: long format data could not be created for duet")
|
||||||
|
quit()
|
||||||
|
}
|
||||||
|
|
||||||
|
# Assign them to the output list
|
||||||
|
wf_lf_dataL[['wf_mcsm']] = wf_mcsm
|
||||||
|
wf_lf_dataL[['lf_mcsm']] = lf_mcsm
|
||||||
|
|
||||||
|
}
|
||||||
|
#-------------------------------------------------------------------------
|
||||||
|
return(wf_lf_dataL)
|
||||||
|
}
|
||||||
|
############################################################################
|
||||||
53
scripts/functions/tests/test_dm_om_data.R
Normal file
53
scripts/functions/tests/test_dm_om_data.R
Normal file
|
|
@ -0,0 +1,53 @@
|
||||||
|
#!/usr/bin/env Rscript
|
||||||
|
#source("~/git/LSHTM_analysis/config/alr.R")
|
||||||
|
#source("~/git/LSHTM_analysis/config/embb.R")
|
||||||
|
source("~/git/LSHTM_analysis/config/gid.R")
|
||||||
|
#source("~/git/LSHTM_analysis/config/katg.R")
|
||||||
|
#source("~/git/LSHTM_analysis/config/pnca.R")
|
||||||
|
#source("~/git/LSHTM_analysis/config/rpob.R")
|
||||||
|
|
||||||
|
source("~/git/LSHTM_analysis/scripts/plotting/get_plotting_dfs.R")
|
||||||
|
|
||||||
|
all_dm_om_df = dm_om_wf_lf_data(df = merged_df3, gene_name = gene)
|
||||||
|
|
||||||
|
wf_duet = all_dm_om_df[['wf_duet']]
|
||||||
|
lf_duet = all_dm_om_df[['lf_duet']]
|
||||||
|
|
||||||
|
wf_mcsm_lig = all_dm_om_df[['wf_mcsm_lig']]
|
||||||
|
lf_mcsm_lig = all_dm_om_df[['lf_mcsm_lig']]
|
||||||
|
|
||||||
|
wf_foldx = all_dm_om_df[['wf_foldx']]
|
||||||
|
lf_foldx = all_dm_om_df[['lf_foldx']]
|
||||||
|
|
||||||
|
wf_deepddg = all_dm_om_df[['wf_deepddg']]
|
||||||
|
lf_deepddg = all_dm_om_df[['lf_deepddg']]
|
||||||
|
|
||||||
|
wf_dynamut2 = all_dm_om_df[['wf_dynamut2']]
|
||||||
|
lf_dynamut2 = all_dm_om_df[['lf_dynamut2']]
|
||||||
|
|
||||||
|
wf_consurf = all_dm_om_df[['wf_consurf']]
|
||||||
|
lf_consurf = all_dm_om_df[['lf_consurf']]
|
||||||
|
|
||||||
|
wf_snap2 = all_dm_om_df[['wf_snap2']]
|
||||||
|
lf_snap2 = all_dm_om_df[['lf_snap2']]
|
||||||
|
|
||||||
|
wf_mcsm_na = all_dm_om_df[['wf_mcsm_na']]
|
||||||
|
lf_mcsm_na = all_dm_om_df[['lf_mcsm_na']]
|
||||||
|
|
||||||
|
wf_mcsm_ppi2 = all_dm_om_df[['wf_mcsm_ppi2']]
|
||||||
|
lf_mcsm_ppi2 = all_dm_om_df[['lf_mcsm_ppi2']]
|
||||||
|
|
||||||
|
wf_dynamut = all_dm_om_df[['wf_dynamut']]
|
||||||
|
lf_dynamut = all_dm_om_df[['lf_dynamut']]
|
||||||
|
|
||||||
|
wf_encomddg = all_dm_om_df[['wf_encomddg']]
|
||||||
|
lf_encomddg = all_dm_om_df[['lf_encomddg']]
|
||||||
|
|
||||||
|
wf_encomdds = all_dm_om_df[['wf_encomdds']]
|
||||||
|
lf_encomdds = all_dm_om_df[['lf_encomdds']]
|
||||||
|
|
||||||
|
wf_sdm = all_dm_om_df[['wf_sdm']]
|
||||||
|
lf_sdm = all_dm_om_df[['lf_sdm']]
|
||||||
|
|
||||||
|
wf_mcsm = all_dm_om_df[['wf_mcsm']]
|
||||||
|
lf_mcsm = all_dm_om_df[['lf_mcsm']]
|
||||||
Loading…
Add table
Add a link
Reference in a new issue