geneL_normal = c("pnca") geneL_na = c("gid", "rpob") geneL_ppi2 = c("alr", "embb", "katg", "rpob") # LigDist_colname # from globals used # ppi2Dist_colname #from globals used # naDist_colname #from globals used common_cols = c("mutationinformation" , "id" , drug, "drug_name" , "mutation", "mutation_info" , "wild_type", "mutant_type", "position" , "pos_count" , "snp_frequency" , "total_id_ucount" , "drtype", "drtype_mode", "drtype_max" , "dst", "dst_mode" , "mutation_info_labels", "sensitivity" , "lineage", "lineage_labels", "lineage_count_all", "lineage_count_unique" , "ligand_id", LigDist_colname , "duet_stability_change", "duet_scaled", "duet_outcome" , "foldx_scaled_signC" , "ddg_foldx", "foldx_scaled", "foldx_outcome" , "deepddg", "deepddg_outcome", "deepddg_scaled" , "ddg_dynamut2", "ddg_dynamut2_scaled", "ddg_dynamut2_outcome" , "avg_stability", "avg_stability_outcome", "avg_stability_scaled" , "ligand_affinity_change", "ligand_outcome", "affinity_scaled" , "mmcsm_lig", "mmcsm_lig_scaled", "mmcsm_lig_outcome" , "avg_lig_affinity", "avg_lig_affinity_outcome", "avg_lig_affinity_scaled" , "consurf_score", "consurf_scaled", "consurf_outcome" , "consurf_colour_rev" , "provean_score", "provean_outcome", "provean_scaled" , "snap2_score", "snap2_scaled", "snap2_accuracy_pc", "snap2_outcome" , "asa", "rsa", "ss", "ss_class", "kd_values", "rd_values" , "maf" #, "af" , "or_logistic", "pval_logistic" , "or_mychisq", "log10_or_mychisq" , "or_fisher", "pval_fisher", "neglog_pval_fisher" , "consurf_colour", "consurf_ci_upper", "consurf_ci_lower" , "consurf_ci_colour", "consurf_msa_data", "consurf_aa_variety" , "wild_pos", "chain", "wild_chain_pos" , "wt_3upper", "mut_3upper" , "gene_name", "seq_offset4pdb", "pdb_file" ) ################################################################## #======================== # Common: affinity cols #======================== common_raw_affinity_cols = c("ligand_affinity_change" , "mmcsm_lig" , "avg_lig_affinity") common_scaled_affinity_cols = c("affinity_scaled" , "mmcsm_lig_scaled" , "avg_lig_affinity_scaled") common_outcome_affinity_cols = c( "ligand_outcome" , "mmcsm_lig_outcome" , "avg_lig_affinity_outcome") #====================================================== # Plotting cols + affinity cols: conditional on gene #====================================================== if (tolower(gene)%in%geneL_normal){ plotting_cols = common_cols raw_affinity_cols = common_raw_affinity_cols scaled_affinity_cols = common_scaled_affinity_cols outcome_affinity_cols = common_outcome_affinity_cols affinity_dist_colnames = LigDist_colname } # ppi2 genes if (tolower(gene)%in%geneL_ppi2){ plotting_cols = c(common_cols, ppi2Dist_colname, "mcsm_ppi2_affinity", "mcsm_ppi2_scaled", "mcsm_ppi2_outcome") raw_affinity_cols = c(common_raw_affinity_cols , "mcsm_ppi2_affinity") scaled_affinity_cols = c(common_scaled_affinity_cols , "mcsm_ppi2_scaled" ) outcome_affinity_cols = c(common_outcome_affinity_cols , "mcsm_ppi2_outcome") affinity_dist_colnames = c(LigDist_colname, ppi2Dist_colname) } #na_genes if (tolower(gene)%in%geneL_na){ plotting_cols = c(common_cols, naDist_colname, "mcsm_na_affinity", "mcsm_na_scaled", "mcsm_na_outcome") raw_affinity_cols = c(common_raw_affinity_cols , "mcsm_na_affinity") scaled_affinity_cols = c(common_scaled_affinity_cols , "mcsm_na_scaled") outcome_affinity_cols = c(common_outcome_affinity_cols , "mcsm_na_outcome") affinity_dist_colnames = c(LigDist_colname, ppi2Dist_colname, naDist_colname) } if (tolower(gene)%in%c("rpob")){ plotting_cols = c(plotting_cols, "X5uhc_position","X5uhc_offset") } #======================================= # All: affinity cols: based on above confition #======================================== all_affinity_cols = c(raw_affinity_cols , scaled_affinity_cols , outcome_affinity_cols) #======================================= # All: stability cols # these are common, no condition on gene #======================================== raw_stability_cols = c("duet_stability_change" , "deepddg" , "ddg_dynamut2" , "ddg_foldx" , "avg_stability") scaled_stability_cols = c("duet_scaled" , "deepddg_scaled" , "ddg_dynamut2_scaled" , "foldx_scaled" , "foldx_scaled_signC" # needed to get avg stability , "avg_stability_scaled") outcome_stability_cols = c("duet_outcome" , "deepddg_outcome" , "ddg_dynamut2_outcome" , "foldx_outcome" , "avg_stability_outcome") all_stability_cols = c(raw_stability_cols , scaled_stability_cols , outcome_stability_cols)