separated plotting_thesis for generating plots
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163
scripts/plotting/mcsm_mean_stability.R
Executable file
163
scripts/plotting/mcsm_mean_stability.R
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getwd()
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setwd("~/git/LSHTM_analysis/scripts/plotting")
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getwd()
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#########################################################
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# TASK:
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#########################################################
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#source("~/git/LSHTM_analysis/scripts/Header_TT.R")
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#require(data.table)
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#require(dplyr)
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source("plotting_data.R")
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# should return
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#my_df
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#my_df_u
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#dup_muts
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# cmd parse arguments
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#require('getopt', quietly = TRUE)
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#========================================================
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#========================================================
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# Read file: call script for combining df for PS
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#source("../combining_two_df.R")
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#========================================================
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# plotting_data.R imports all the dir names, etc
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#=======
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# output
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#=======
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out_filename_mean_stability = paste0(tolower(gene), "_mean_stability.csv")
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outfile_mean_stability = paste0(outdir, "/", out_filename_mean_stability)
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print(paste0("Output file:", outfile_mean_stability))
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#%%===============================================================
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#================
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# Data for plots
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#================
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# REASSIGNMENT as necessary
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df = my_df_u
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rm(my_df)
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###########################
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# Data for bfactor figure
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# PS (duet) average
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# Ligand affinity average
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###########################
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head(df$position); head(df$mutationinformation)
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head(df$duet_stability_change)
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# order data frame
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#df = df[order(df$position),] #already done
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#head(df$position); head(df$mutationinformation)
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#head(df$duet_stability_change)
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#***********
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# PS(duet): average by position and then scale b/w -1 and 1
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# column to average: duet_stability_change (NOT scaled!)
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#***********
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mean_duet_by_position <- df %>%
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group_by(position) %>%
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summarize(averaged_duet = mean(duet_stability_change))
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# scale b/w -1 and 1
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duet_min = min(mean_duet_by_position['averaged_duet'])
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duet_max = max(mean_duet_by_position['averaged_duet'])
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# scale the averaged_duet values
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mean_duet_by_position['averaged_duet_scaled'] = lapply(mean_duet_by_position['averaged_duet']
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, function(x) ifelse(x < 0, x/abs(duet_min), x/duet_max))
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cat(paste0('Average duet scores:\n', head(mean_duet_by_position['averaged_duet'])
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, '\n---------------------------------------------------------------'
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, '\nScaled duet scores:\n', head(mean_duet_by_position['averaged_duet_scaled'])))
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# sanity checks
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l_bound_duet = min(mean_duet_by_position['averaged_duet_scaled'])
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u_bound_duet = max(mean_duet_by_position['averaged_duet_scaled'])
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if ( (l_bound_duet == -1) && (u_bound_duet == 1) ){
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cat(paste0("PASS: duet scores averaged by position and then scaled"
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, "\nmin averaged duet: ", l_bound_duet
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, "\nmax averaged duet: ", u_bound_duet))
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}else{
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cat(paste0("FAIL: avergaed duet scores could not be scaled b/w -1 and 1"
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, "\nmin averaged duet: ", l_bound_duet
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, "\nmax averaged duet: ", u_bound_duet))
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quit()
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}
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#***********
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# Lig: average by position and then scale b/w -1 and 1
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# column: ligand_affinity_change (NOT scaled!)
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#***********
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mean_affinity_by_position <- df %>%
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group_by(position) %>%
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summarize(averaged_affinity = mean(ligand_affinity_change))
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# scale b/w -1 and 1
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affinity_min = min(mean_affinity_by_position['averaged_affinity'])
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affinity_max = max(mean_affinity_by_position['averaged_affinity'])
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# scale the averaged_affinity values
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mean_affinity_by_position['averaged_affinity_scaled'] = lapply(mean_affinity_by_position['averaged_affinity']
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, function(x) ifelse(x < 0, x/abs(affinity_min), x/affinity_max))
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cat(paste0('Average affinity scores:\n', head(mean_affinity_by_position['averaged_affinity'])
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, '\n---------------------------------------------------------------'
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, '\nScaled affinity scores:\n', head(mean_affinity_by_position['averaged_affinity_scaled'])))
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# sanity checks
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l_bound_affinity = min(mean_affinity_by_position['averaged_affinity_scaled'])
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u_bound_affinity = max(mean_affinity_by_position['averaged_affinity_scaled'])
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if ( (l_bound_affinity == -1) && (u_bound_affinity == 1) ){
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cat(paste0("PASS: affinity scores averaged by position and then scaled"
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, "\nmin averaged affintiy: ", l_bound_affinity
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, "\nmax averaged affintiy: ", u_bound_affinity))
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}else{
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cat(paste0("FAIL: avergaed affinity scores could not be scaled b/w -1 and 1"
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, "\nmin averaged affintiy: ", l_bound_affinity
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, "\nmax averaged affintiy: ", u_bound_affinity))
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quit()
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}
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#***********
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# merge: mean_duet_by_position and mean_affinity_by_position
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#***********
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common_cols = intersect(colnames(mean_duet_by_position), colnames(mean_affinity_by_position))
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if (dim(mean_duet_by_position) && dim(mean_affinity_by_position)){
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print(paste0("PASS: dim's match, mering dfs by column :", common_cols))
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#combined = as.data.frame(cbind(mean_duet_by_position, mean_affinity_by_position ))
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combined_df = as.data.frame(merge(mean_duet_by_position
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, mean_affinity_by_position
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, by = common_cols
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, all = T))
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cat(paste0("\nnrows combined_df:", nrow(combined_df)
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, "\nnrows combined_df:", ncol(combined_df)))
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}else{
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cat(paste0("FAIL: dim's mismatch, aborting cbind!"
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, "\nnrows df1:", nrow(mean_duet_by_position)
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, "\nnrows df2:", nrow(mean_affinity_by_position)))
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quit()
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}
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#%%============================================================
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# output
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write.csv(combined_df, outfile_mean_stability
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, row.names = F)
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cat("Finished writing file:\n"
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, outfile_mean_stability
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, "\nNo. of rows:", nrow(combined_df)
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, "\nNo. of cols:", ncol(combined_df))
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# end of script
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#===============================================================
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406
scripts/plotting/plotting_thesis/basic_barplots.R
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406
scripts/plotting/plotting_thesis/basic_barplots.R
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#!/usr/bin/env Rscript
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#########################################################
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# TASK: Barplots for mCSM DUET, ligand affinity, and foldX
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# basic barplots with count of mutations
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# basic barplots with frequency of count of mutations
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# , df_colname = ""
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# , leg_title = ""
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# , ats = 25 # axis text size
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# , als = 22 # axis label size
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# , lts = 20 # legend text size
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# , ltis = 22 # label title size
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# , geom_ls = 10 # geom_label size
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# , yaxis_title = "Number of nsSNPs"
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# , bp_plot_title = ""
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# , label_categories = c("Destabilising", "Stabilising")
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# , title_colour = "chocolate4"
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# , subtitle_text = NULL
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# , sts = 20
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# , subtitle_colour = "pink"
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# #, leg_position = c(0.73,0.8) # within plot area
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# , leg_position = "top"
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# , bar_fill_values = c("#F8766D", "#00BFC4")
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#########################################################
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#=======================================================================
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#=======
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# output
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#=======
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outdir_images = paste0("~/git/Writing/thesis/images/results/"
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, tolower(gene), "/")
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cat("plots will output to:", outdir_images)
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###########################################################
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df3 = merged_df3
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# FIXME: port to a common script
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#=================
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# PREFORMATTING: for consistency
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#=================
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df3$sensitivity = ifelse(df3$dst_mode == 1, "R", "S")
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table(df3$sensitivity)
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# ConSurf labels
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consurf_colOld = "consurf_colour_rev"
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consurf_colNew = "consurf_outcome"
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df3[[consurf_colNew]] = df3[[consurf_colOld]]
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df3[[consurf_colNew]] = as.factor(df3[[consurf_colNew]])
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df3[[consurf_colNew]]
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levels(df3$consurf_outcome) = c( "nsd", 1, 2, 3, 4, 5, 6, 7, 8, 9)
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levels(df3$consurf_outcome)
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# SNAP2 labels
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snap2_colname = "snap2_outcome"
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df3[[snap2_colname]] <- str_replace(df3[[snap2_colname]], "effect", "Effect")
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df3[[snap2_colname]] <- str_replace(df3[[snap2_colname]], "neutral", "Neutral")
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##############################################################
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gene_all_cols = colnames(df3)[colnames(df3)%in%all_cols]
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gene_outcome_cols = colnames(df3)[colnames(df3)%in%c(outcome_cols_stability
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, outcome_cols_affinity
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, outcome_cols_conservation)]
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gene_outcome_cols
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#=======================================================================
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#------------------------------
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# stability barplots:
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outcome_cols_stability
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# label_categories should be = levels(as.factor(plot_df[[df_colname]]))
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#------------------------------
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sts = 22
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subtitle_colour = "black"
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geom_ls = 10
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# duetP
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duetP = stability_count_bp(plotdf = df3
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, df_colname = "duet_outcome"
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, leg_title = "mCSM-DUET"
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#, label_categories = labels_duet
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, yaxis_title = "Number of nsSNPs"
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, leg_position = "none"
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, subtitle_text = "mCSM-DUET"
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, geom_ls = geom_ls
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, bar_fill_values = c("#F8766D", "#00BFC4")
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, sts = sts
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, subtitle_colour= subtitle_colour)
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# foldx
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foldxP = stability_count_bp(plotdf = df3
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, df_colname = "foldx_outcome"
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#, leg_title = "FoldX"
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#, label_categories = labels_foldx
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, yaxis_title = ""
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, leg_position = "none"
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, subtitle_text = "FoldX"
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, geom_ls = geom_ls
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, bar_fill_values = c("#F8766D", "#00BFC4")
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, sts = sts
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, subtitle_colour= subtitle_colour)
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# deepddg
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deepddgP = stability_count_bp(plotdf = df3
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, df_colname = "deepddg_outcome"
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#, leg_title = "DeepDDG"
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#, label_categories = labels_deepddg
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, yaxis_title = "Number of nsSNPs"
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, leg_position = "none"
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, subtitle_text = "DeepDDG"
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, geom_ls = geom_ls
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, bar_fill_values = c("#F8766D", "#00BFC4")
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, sts = sts
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, subtitle_colour= subtitle_colour)
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# deepddg
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dynamut2P = stability_count_bp(plotdf = df3
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, df_colname = "ddg_dynamut2_outcome"
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#, leg_title = "Dynamut2"
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#, label_categories = labels_ddg_dynamut2_outcome
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, yaxis_title = ""
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, leg_position = "none"
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, subtitle_text = "Dynamut2"
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, geom_ls = geom_ls
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, bar_fill_values = c("#F8766D", "#00BFC4")
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, sts = sts
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, subtitle_colour= subtitle_colour)
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dynamut2P
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# extract common legend
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common_legend = get_legend(duetP +
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guides(color = guide_legend(nrow = 1)) +
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theme(legend.position = "top"))
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#==========================
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# output: STABILITY PLOTS
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#===========================
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bp_stability_CLP = paste0(outdir_images
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, tolower(gene)
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,"_bp_stability_CL.svg")
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svg(bp_stability_CLP, width = 15, height = 12)
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print(paste0("plot filename:", bp_stability_CLP))
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cowplot::plot_grid(
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common_legend,
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cowplot::plot_grid(duetP, foldxP
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, deepddgP, dynamut2P
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, nrow = 2
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, ncol = 2
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#, labels = c("(a)", "(b)", "(c)", "(d)")
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, labels = "AUTO"
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, label_size = 25)
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, ncol = 1
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, nrow = 2
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, rel_heights = c(0.4/10,9/10))
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dev.off()
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###########################################################
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#=========================
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# Affinity outcome
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# check this var: outcome_cols_affinity
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# get from preformatting or put in globals
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#==========================
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DistCutOff = 10
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LigDist_colname # = "ligand_distance" # from globals
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ppi2Dist_colname = "interface_dist"
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naDist_colname = "TBC"
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###########################################################
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# get plotting data within the distance
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df3_lig = df3[df3[[LigDist_colname]]<DistCutOff,]
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df3_ppi2 = df3[df3[[ppi2Dist_colname]]<DistCutOff,]
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df3_na = df3[df3[[naDist_colname]]<DistCutOff,]
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common_bp_title = paste0("Sites <", DistCutOff, angstroms_symbol)
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#------------------------------
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# barplot for ligand affinity:
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# <10 Ang of ligand
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#------------------------------
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mLigP = stability_count_bp(plotdf = df3_lig
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, df_colname = "ligand_outcome"
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#, leg_title = "mCSM-lig"
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#, label_categories = labels_lig
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, yaxis_title = "Number of nsSNPs"
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, leg_position = "none"
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, subtitle_text = "mCSM-lig"
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, geom_ls = geom_ls
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, bar_fill_values = c("#F8766D", "#00BFC4")
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, sts = sts
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, subtitle_colour= subtitle_colour
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, bp_plot_title = paste(common_bp_title, "ligand")
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)
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|
|
||||||
|
#------------------------------
|
||||||
|
# barplot for ligand affinity:
|
||||||
|
# <10 Ang of ligand
|
||||||
|
# mmCSM-lig: will be the same no. of sites but the effect will be different
|
||||||
|
#------------------------------
|
||||||
|
mmLigP = stability_count_bp(plotdf = df3_lig
|
||||||
|
, df_colname = "mmcsm_lig_outcome"
|
||||||
|
#, leg_title = "mmCSM-lig"
|
||||||
|
#, label_categories = labels_mmlig
|
||||||
|
, yaxis_title = ""
|
||||||
|
, leg_position = "none"
|
||||||
|
, subtitle_text = "mmCSM-lig"
|
||||||
|
, geom_ls = geom_ls
|
||||||
|
, bar_fill_values = c("#F8766D", "#00BFC4")
|
||||||
|
, sts = sts
|
||||||
|
, subtitle_colour= subtitle_colour
|
||||||
|
, bp_plot_title = paste(common_bp_title, "ligand")
|
||||||
|
)
|
||||||
|
|
||||||
|
#------------------------------
|
||||||
|
# barplot for ppi2 affinity
|
||||||
|
# <10 Ang of interface
|
||||||
|
#------------------------------
|
||||||
|
ppi2P = stability_count_bp(plotdf = df3_ppi2
|
||||||
|
, df_colname = "mcsm_ppi2_outcome"
|
||||||
|
#, leg_title = "mCSM-ppi2"
|
||||||
|
#, label_categories = labels_ppi2
|
||||||
|
, yaxis_title = ""
|
||||||
|
, leg_position = "none"
|
||||||
|
, subtitle_text = "mCSM-ppi2"
|
||||||
|
, geom_ls = geom_ls
|
||||||
|
, bar_fill_values = c("#F8766D", "#00BFC4")
|
||||||
|
, sts = sts
|
||||||
|
, subtitle_colour= subtitle_colour
|
||||||
|
, bp_plot_title = paste(common_bp_title, "interface")
|
||||||
|
)
|
||||||
|
|
||||||
|
# extract common legend
|
||||||
|
common_legend_aff = get_legend(mLigP +
|
||||||
|
guides(color = guide_legend(nrow = 1)) +
|
||||||
|
theme(legend.position = "top"))
|
||||||
|
|
||||||
|
#==========================
|
||||||
|
# output: AFFINITY PLOTS
|
||||||
|
#==========================
|
||||||
|
bp_affinity_CLP = paste0(outdir_images
|
||||||
|
,tolower(gene)
|
||||||
|
,"_bp_affinity_CL.svg" )
|
||||||
|
|
||||||
|
print(paste0("plot filename:", bp_stability_CLP))
|
||||||
|
svg(bp_affinity_CLP, width = 15, height = 6.5)
|
||||||
|
|
||||||
|
cowplot::plot_grid(
|
||||||
|
common_legend,
|
||||||
|
cowplot::plot_grid(mLigP, mmLigP
|
||||||
|
, ppi2P
|
||||||
|
, nrow = 1
|
||||||
|
, ncol = 3
|
||||||
|
#, labels = c("(a)", "(b)", "(c)", "(d)")
|
||||||
|
, labels = "AUTO"
|
||||||
|
, label_size = 25)
|
||||||
|
, ncol = 1
|
||||||
|
, nrow = 2
|
||||||
|
, rel_heights = c(0.4/10,9/10))
|
||||||
|
#, rel_widths = c(1,1,1))
|
||||||
|
|
||||||
|
|
||||||
|
dev.off()
|
||||||
|
|
||||||
|
################################################################
|
||||||
|
#=========================
|
||||||
|
# Conservation outcome
|
||||||
|
# check this var:
|
||||||
|
outcome_cols_conservation
|
||||||
|
#==========================
|
||||||
|
# provean
|
||||||
|
proveanP = stability_count_bp(plotdf = df3
|
||||||
|
, df_colname = "provean_outcome"
|
||||||
|
#, leg_title = "PROVEAN"
|
||||||
|
#, label_categories = labels_provean
|
||||||
|
, yaxis_title = ""
|
||||||
|
, leg_position = "top"
|
||||||
|
, subtitle_text = "PROVEAN"
|
||||||
|
, geom_ls = geom_ls
|
||||||
|
, bar_fill_values = c("#F8766D", "#00BFC4")
|
||||||
|
, sts = sts
|
||||||
|
, subtitle_colour= subtitle_colour)
|
||||||
|
|
||||||
|
|
||||||
|
# snap2
|
||||||
|
snap2P = stability_count_bp(plotdf = df3
|
||||||
|
, df_colname = "snap2_outcome"
|
||||||
|
#, leg_title = "SNAP2"
|
||||||
|
#, label_categories = labels_snap2
|
||||||
|
, yaxis_title = "Number of nsSNPs"
|
||||||
|
, leg_position = "top"
|
||||||
|
, subtitle_text = "SNAP2"
|
||||||
|
, geom_ls = geom_ls
|
||||||
|
, bar_fill_values = c("#F8766D", "#00BFC4")
|
||||||
|
, sts = sts
|
||||||
|
, subtitle_colour= subtitle_colour)
|
||||||
|
|
||||||
|
# consurf
|
||||||
|
consurfP = stability_count_bp(plotdf = df3
|
||||||
|
, df_colname = "consurf_outcome"
|
||||||
|
#, leg_title = "ConSurf"
|
||||||
|
#, label_categories = labels_consurf
|
||||||
|
, yaxis_title = ""
|
||||||
|
, leg_position = "top"
|
||||||
|
, subtitle_text = "ConSurf"
|
||||||
|
, geom_ls = 5
|
||||||
|
, bar_fill_values = consurf_colours # from globals
|
||||||
|
, sts = sts
|
||||||
|
, subtitle_colour= subtitle_colour)
|
||||||
|
|
||||||
|
consurfP
|
||||||
|
#============================
|
||||||
|
# output: CONSERVATION PLOTS
|
||||||
|
#============================
|
||||||
|
bp_conservation_CLP = paste0(outdir_images
|
||||||
|
,tolower(gene)
|
||||||
|
,"_bp_conservation_CL.svg" )
|
||||||
|
|
||||||
|
print(paste0("plot filename:", bp_conservation_CLP))
|
||||||
|
svg(bp_conservation_CLP, width = 15, height = 6.5)
|
||||||
|
|
||||||
|
cowplot::plot_grid(proveanP, snap2P, consurfP
|
||||||
|
, nrow = 1
|
||||||
|
, ncol = 3
|
||||||
|
#, labels = c("(a)", "(b)", "(c)", "(d)")
|
||||||
|
, labels = "AUTO"
|
||||||
|
, label_size = 25
|
||||||
|
#, rel_heights = c(0.4/10,9/10))
|
||||||
|
, rel_widths = c(0.9, 0.9, 1.1))
|
||||||
|
|
||||||
|
|
||||||
|
dev.off()
|
||||||
|
|
||||||
|
#####################################################################
|
||||||
|
#===============================================================
|
||||||
|
# ------------------------------
|
||||||
|
# bp site site count: ALL
|
||||||
|
# <10 Ang ligand
|
||||||
|
# ------------------------------
|
||||||
|
posC_all = site_snp_count_bp(plotdf = df3
|
||||||
|
, df_colname = "position"
|
||||||
|
, xaxis_title = ""
|
||||||
|
, yaxis_title = "Number of Sites"
|
||||||
|
, subtitle_size = 20)
|
||||||
|
|
||||||
|
|
||||||
|
# ------------------------------
|
||||||
|
# bp site site count: mCSM-lig
|
||||||
|
# < 10 Ang ligand
|
||||||
|
# ------------------------------
|
||||||
|
common_bp_title = paste0("Sites <", DistCutOff, angstroms_symbol)
|
||||||
|
|
||||||
|
posC_lig = site_snp_count_bp(plotdf = df3_lig
|
||||||
|
, df_colname = "position"
|
||||||
|
, xaxis_title = "Number of nsSNPs"
|
||||||
|
, yaxis_title = "" #+ annotate("text", x = 1.5, y = 2.2, label = "Text No. 1")
|
||||||
|
|
||||||
|
, subtitle_text = paste0(common_bp_title, " ligand")
|
||||||
|
, subtitle_size = 20
|
||||||
|
, subtitle_colour = subtitle_colour)
|
||||||
|
# ------------------------------
|
||||||
|
# bp site site count: ppi2
|
||||||
|
# < 10 Ang interface
|
||||||
|
# ------------------------------
|
||||||
|
|
||||||
|
posC_ppi2 = site_snp_count_bp(plotdf = df3_ppi2
|
||||||
|
, df_colname = "position"
|
||||||
|
, xaxis_title = ""
|
||||||
|
, yaxis_title = ""
|
||||||
|
, subtitle_text = paste0(common_bp_title, " interface")
|
||||||
|
, subtitle_size = 20
|
||||||
|
, subtitle_colour = subtitle_colour)
|
||||||
|
|
||||||
|
# ------------------------------
|
||||||
|
#FIXME: bp site site count: na
|
||||||
|
# < 10 Ang TBC
|
||||||
|
# ------------------------------
|
||||||
|
# posC_na = site_snp_count_bp(plotdf = df3_na
|
||||||
|
# , df_colname = "position"
|
||||||
|
# , xaxis_title = ""
|
||||||
|
# , yaxis_title = "")
|
||||||
|
|
||||||
|
|
||||||
|
#===========================
|
||||||
|
# output: SITE SNP count:
|
||||||
|
# all + affinity
|
||||||
|
#==========================
|
||||||
|
pos_count_combined_CLP = paste0(outdir_images
|
||||||
|
,tolower(gene)
|
||||||
|
,"_pos_count_PS_AFF.svg")
|
||||||
|
|
||||||
|
|
||||||
|
svg(pos_count_combined_CLP, width = 15, height = 6.5)
|
||||||
|
print(paste0("plot filename:", pos_count_combined_CLP))
|
||||||
|
|
||||||
|
cowplot::plot_grid(posC_all, posC_lig, posC_ppi2
|
||||||
|
#, posC_na
|
||||||
|
, nrow = 1
|
||||||
|
, ncol = 3
|
||||||
|
#, labels = c("(a)", "(b)", "(c)", "(d)")
|
||||||
|
, labels = "AUTO"
|
||||||
|
, label_size = 25)
|
||||||
|
|
||||||
|
dev.off()
|
||||||
|
#===============================================================
|
||||||
330
scripts/plotting/plotting_thesis/corr/corr_adjusted_PS_LIG.R
Normal file
330
scripts/plotting/plotting_thesis/corr/corr_adjusted_PS_LIG.R
Normal file
|
|
@ -0,0 +1,330 @@
|
||||||
|
#!/usr/bin/env Rscript
|
||||||
|
#########################################################
|
||||||
|
# TASK: Corr plots for PS and Lig
|
||||||
|
|
||||||
|
# Output: 1 svg
|
||||||
|
|
||||||
|
#=======================================================================
|
||||||
|
# working dir and loading libraries
|
||||||
|
getwd()
|
||||||
|
setwd("~/git/LSHTM_analysis/scripts/plotting/")
|
||||||
|
getwd()
|
||||||
|
|
||||||
|
|
||||||
|
source("~/git/LSHTM_analysis/scripts/Header_TT.R")
|
||||||
|
require(cowplot)
|
||||||
|
source("combining_dfs_plotting.R")
|
||||||
|
source("my_pairs_panel.R")
|
||||||
|
# should return the following dfs, directories and variables
|
||||||
|
|
||||||
|
# PS combined:
|
||||||
|
# 1) merged_df2
|
||||||
|
# 2) merged_df2_comp
|
||||||
|
# 3) merged_df3
|
||||||
|
# 4) merged_df3_comp
|
||||||
|
|
||||||
|
# LIG combined:
|
||||||
|
# 5) merged_df2_lig
|
||||||
|
# 6) merged_df2_comp_lig
|
||||||
|
# 7) merged_df3_lig
|
||||||
|
# 8) merged_df3_comp_lig
|
||||||
|
|
||||||
|
# 9) my_df_u
|
||||||
|
# 10) my_df_u_lig
|
||||||
|
|
||||||
|
cat(paste0("Directories imported:"
|
||||||
|
, "\ndatadir:", datadir
|
||||||
|
, "\nindir:", indir
|
||||||
|
, "\noutdir:", outdir
|
||||||
|
, "\nplotdir:", plotdir))
|
||||||
|
|
||||||
|
cat(paste0("Variables imported:"
|
||||||
|
, "\ndrug:", drug
|
||||||
|
, "\ngene:", gene
|
||||||
|
, "\ngene_match:", gene_match
|
||||||
|
, "\nAngstrom symbol:", angstroms_symbol
|
||||||
|
, "\nNo. of duplicated muts:", dup_muts_nu
|
||||||
|
, "\nNA count for ORs:", na_count
|
||||||
|
, "\nNA count in df2:", na_count_df2
|
||||||
|
, "\nNA count in df3:", na_count_df3))
|
||||||
|
|
||||||
|
#=======
|
||||||
|
# output
|
||||||
|
#=======
|
||||||
|
# can't combine by cowplot because not ggplots
|
||||||
|
#corr_plot_combined = "corr_combined.svg"
|
||||||
|
#plot_corr_plot_combined = paste0(plotdir,"/", corr_plot_combined)
|
||||||
|
|
||||||
|
# PS
|
||||||
|
corr_ps_adjusted = "corr_PS_adjusted.svg"
|
||||||
|
plot_corr_ps_adjusted = paste0(plotdir,"/", corr_ps)
|
||||||
|
|
||||||
|
# LIG
|
||||||
|
corr_lig_adjusted = "corr_LIG_adjusted.svg"
|
||||||
|
plot_corr_lig_adjusted = paste0(plotdir,"/", corr_lig)
|
||||||
|
|
||||||
|
####################################################################
|
||||||
|
# end of loading libraries and functions #
|
||||||
|
########################################################################
|
||||||
|
|
||||||
|
#%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||||
|
df_ps = merged_df3_comp
|
||||||
|
df_lig = merged_df3_comp_lig
|
||||||
|
#%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||||
|
|
||||||
|
rm( merged_df2, merged_df2_comp, merged_df2_lig, merged_df2_comp_lig, my_df_u, my_df_u_lig)
|
||||||
|
|
||||||
|
########################################################################
|
||||||
|
# end of data extraction and cleaning for plots #
|
||||||
|
########################################################################
|
||||||
|
|
||||||
|
#===========================
|
||||||
|
# Data for Correlation plots:PS
|
||||||
|
#===========================
|
||||||
|
table(df_ps$duet_outcome)
|
||||||
|
|
||||||
|
|
||||||
|
#===========================
|
||||||
|
# Data for Correlation plots:foldx
|
||||||
|
#===========================
|
||||||
|
#============================
|
||||||
|
# adding foldx scaled values
|
||||||
|
# scale data b/w -1 and 1
|
||||||
|
#============================
|
||||||
|
n = which(colnames(df_ps) == "ddg"); n
|
||||||
|
|
||||||
|
my_min = min(df_ps[,n]); my_min
|
||||||
|
my_max = max(df_ps[,n]); my_max
|
||||||
|
|
||||||
|
df_ps$foldx_scaled = ifelse(df_ps[,n] < 0
|
||||||
|
, df_ps[,n]/abs(my_min)
|
||||||
|
, df_ps[,n]/my_max)
|
||||||
|
# sanity check
|
||||||
|
my_min = min(df_ps$foldx_scaled); my_min
|
||||||
|
my_max = max(df_ps$foldx_scaled); my_max
|
||||||
|
|
||||||
|
if (my_min == -1 && my_max == 1){
|
||||||
|
cat("PASS: foldx ddg successfully scaled b/w -1 and 1"
|
||||||
|
, "\nProceeding with assigning foldx outcome category")
|
||||||
|
}else{
|
||||||
|
cat("FAIL: could not scale foldx ddg values"
|
||||||
|
, "Aborting!")
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
#================================
|
||||||
|
# adding foldx outcome category
|
||||||
|
# ddg<0 = "Stabilising" (-ve)
|
||||||
|
#=================================
|
||||||
|
|
||||||
|
c1 = table(df_ps$ddg < 0)
|
||||||
|
df_ps$foldx_outcome = ifelse(df_ps$ddg < 0, "Stabilising", "Destabilising")
|
||||||
|
c2 = table(df_ps$ddg < 0)
|
||||||
|
|
||||||
|
if ( all(c1 == c2) ){
|
||||||
|
cat("PASS: foldx outcome successfully created")
|
||||||
|
}else{
|
||||||
|
cat("FAIL: foldx outcome could not be created. Aborting!")
|
||||||
|
exit()
|
||||||
|
}
|
||||||
|
|
||||||
|
table(df_ps$foldx_outcome)
|
||||||
|
|
||||||
|
|
||||||
|
#======================
|
||||||
|
# adding log cols
|
||||||
|
#======================
|
||||||
|
|
||||||
|
df_ps$log10_or_mychisq = log10(df_ps$or_mychisq)
|
||||||
|
df_ps$neglog_pval_fisher = -log10(df_ps$pval_fisher)
|
||||||
|
|
||||||
|
df_ps$log10_or_kin = log10(df_ps$or_kin)
|
||||||
|
df_ps$neglog_pwald_kin = -log10(df_ps$pwald_kin)
|
||||||
|
|
||||||
|
# subset data to generate pairwise correlations
|
||||||
|
cols_to_select = c("duet_scaled"
|
||||||
|
|
||||||
|
, "foldx_scaled"
|
||||||
|
|
||||||
|
#, "log10_or_mychisq"
|
||||||
|
#, "neglog_pval_fisher"
|
||||||
|
|
||||||
|
, "or_kin"
|
||||||
|
, "neglog_pwald_kin"
|
||||||
|
|
||||||
|
, "af"
|
||||||
|
|
||||||
|
, "asa"
|
||||||
|
, "rsa"
|
||||||
|
, "kd_values"
|
||||||
|
, "rd_values"
|
||||||
|
|
||||||
|
, "duet_outcome"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
corr_data_ps = df_ps[, cols_to_select]
|
||||||
|
|
||||||
|
dim(corr_data_ps)
|
||||||
|
|
||||||
|
#p_italic = substitute(paste("-Log(", italic('P'), ")"));p_italic
|
||||||
|
#p_adjusted_italic = substitute(paste("-Log(", italic('P adjusted'), ")"));p_adjusted_italic
|
||||||
|
|
||||||
|
# assign nice colnames (for display)
|
||||||
|
my_corr_colnames = c("DUET"
|
||||||
|
|
||||||
|
, "Foldx"
|
||||||
|
#, "Log(OR)"
|
||||||
|
#, "-Log(P)"
|
||||||
|
|
||||||
|
, "OR adjusted"
|
||||||
|
, "-Log(P wald)"
|
||||||
|
|
||||||
|
, "AF"
|
||||||
|
|
||||||
|
, "ASA"
|
||||||
|
, "RSA"
|
||||||
|
, "KD"
|
||||||
|
, "RD"
|
||||||
|
|
||||||
|
, "duet_outcome"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
length(my_corr_colnames)
|
||||||
|
|
||||||
|
colnames(corr_data_ps)
|
||||||
|
colnames(corr_data_ps) <- my_corr_colnames
|
||||||
|
colnames(corr_data_ps)
|
||||||
|
|
||||||
|
#-----------------
|
||||||
|
# generate corr PS plot
|
||||||
|
#-----------------
|
||||||
|
start = 1
|
||||||
|
end = which(colnames(corr_data_ps) == drug); end # should be the last column
|
||||||
|
offset = 1
|
||||||
|
|
||||||
|
my_corr_ps = corr_data_ps[start:(end-offset)]
|
||||||
|
head(my_corr_ps)
|
||||||
|
|
||||||
|
#my_cols = c("#f8766d", "#00bfc4")
|
||||||
|
# deep blue :#007d85
|
||||||
|
# deep red: #ae301e
|
||||||
|
|
||||||
|
cat("Corr plot PS:", plot_corr_ps_adjusted)
|
||||||
|
svg(plot_corr_ps_adjusted, width = 15, height = 15)
|
||||||
|
|
||||||
|
OutPlot1 = pairs.panels(my_corr_ps[1:(length(my_corr_ps)-1)]
|
||||||
|
, method = "spearman" # correlation method
|
||||||
|
, hist.col = "grey" ##00AFBB
|
||||||
|
, density = TRUE # show density plots
|
||||||
|
, ellipses = F # show correlation ellipses
|
||||||
|
, stars = T
|
||||||
|
, rug = F
|
||||||
|
, breaks = "Sturges"
|
||||||
|
, show.points = T
|
||||||
|
, bg = c("#f8766d", "#00bfc4")[unclass(factor(my_corr_ps$duet_outcome))]
|
||||||
|
, pch = 21
|
||||||
|
, jitter = T
|
||||||
|
#, alpha = .05
|
||||||
|
#, points(pch = 19, col = c("#f8766d", "#00bfc4"))
|
||||||
|
, cex = 2
|
||||||
|
, cex.axis = 1.5
|
||||||
|
, cex.labels = 1.5
|
||||||
|
, cex.cor = 1
|
||||||
|
, smooth = F
|
||||||
|
)
|
||||||
|
|
||||||
|
print(OutPlot1)
|
||||||
|
dev.off()
|
||||||
|
|
||||||
|
#===========================
|
||||||
|
# Data for Correlation plots: LIG
|
||||||
|
#===========================
|
||||||
|
table(df_lig$ligand_outcome)
|
||||||
|
|
||||||
|
df_lig$log10_or_mychisq = log10(df_lig$or_mychisq)
|
||||||
|
df_lig$neglog_pval_fisher = -log10(df_lig$pval_fisher)
|
||||||
|
|
||||||
|
|
||||||
|
df_lig$log10_or_kin = log10(df_lig$or_kin)
|
||||||
|
df_lig$neglog_pwald_kin = -log10(df_lig$pwald_kin)
|
||||||
|
|
||||||
|
|
||||||
|
# subset data to generate pairwise correlations
|
||||||
|
cols_to_select = c("affinity_scaled"
|
||||||
|
|
||||||
|
, "log10_or_mychisq"
|
||||||
|
, "neglog_pval_fisher"
|
||||||
|
|
||||||
|
#, "or_kin"
|
||||||
|
#, "neglog_pwald_kin"
|
||||||
|
|
||||||
|
, "af"
|
||||||
|
|
||||||
|
, "ligand_outcome"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
corr_data_lig = df_lig[, cols_to_select]
|
||||||
|
|
||||||
|
|
||||||
|
dim(corr_data_lig)
|
||||||
|
|
||||||
|
# assign nice colnames (for display)
|
||||||
|
my_corr_colnames = c("Ligand Affinity"
|
||||||
|
|
||||||
|
, "Log(OR)"
|
||||||
|
, "-Log(P)"
|
||||||
|
|
||||||
|
#, "OR adjusted"
|
||||||
|
#, "-Log(P wald)"
|
||||||
|
|
||||||
|
, "AF"
|
||||||
|
|
||||||
|
, "ligand_outcome"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
length(my_corr_colnames)
|
||||||
|
|
||||||
|
colnames(corr_data_lig)
|
||||||
|
colnames(corr_data_lig) <- my_corr_colnames
|
||||||
|
colnames(corr_data_lig)
|
||||||
|
|
||||||
|
#-----------------
|
||||||
|
# generate corr LIG plot
|
||||||
|
#-----------------
|
||||||
|
|
||||||
|
start = 1
|
||||||
|
end = which(colnames(corr_data_lig) == drug); end # should be the last column
|
||||||
|
offset = 1
|
||||||
|
|
||||||
|
my_corr_lig = corr_data_lig[start:(end-offset)]
|
||||||
|
head(my_corr_lig)
|
||||||
|
|
||||||
|
cat("Corr LIG plot:", plot_corr_lig_adjusted)
|
||||||
|
svg(plot_corr_lig_adjusted, width = 15, height = 15)
|
||||||
|
|
||||||
|
OutPlot2 = pairs.panels(my_corr_lig[1:(length(my_corr_lig)-1)]
|
||||||
|
, method = "spearman" # correlation method
|
||||||
|
, hist.col = "grey" ##00AFBB
|
||||||
|
, density = TRUE # show density plots
|
||||||
|
, ellipses = F # show correlation ellipses
|
||||||
|
, stars = T
|
||||||
|
, rug = F
|
||||||
|
, breaks = "Sturges"
|
||||||
|
, show.points = T
|
||||||
|
, bg = c("#f8766d", "#00bfc4")[unclass(factor(my_corr_lig$ligand_outcome))]
|
||||||
|
, pch = 21
|
||||||
|
, jitter = T
|
||||||
|
#, alpha = .05
|
||||||
|
#, points(pch = 19, col = c("#f8766d", "#00bfc4"))
|
||||||
|
, cex = 3
|
||||||
|
, cex.axis = 2.5
|
||||||
|
, cex.labels = 2.1
|
||||||
|
, cex.cor = 1
|
||||||
|
, smooth = F
|
||||||
|
)
|
||||||
|
|
||||||
|
print(OutPlot2)
|
||||||
|
dev.off()
|
||||||
|
#######################################################
|
||||||
|
|
||||||
|
|
||||||
242
scripts/plotting/plotting_thesis/corr/corr_plots.R
Executable file
242
scripts/plotting/plotting_thesis/corr/corr_plots.R
Executable file
|
|
@ -0,0 +1,242 @@
|
||||||
|
#!/usr/bin/env Rscript
|
||||||
|
getwd()
|
||||||
|
setwd("~/git/LSHTM_analysis/scripts/plotting")
|
||||||
|
getwd()
|
||||||
|
source("~/git/LSHTM_analysis/scripts/Header_TT.R")
|
||||||
|
|
||||||
|
spec = matrix(c(
|
||||||
|
"drug" , "d", 1, "character",
|
||||||
|
"gene" , "g", 1, "character",
|
||||||
|
"data_file1" , "fa", 2, "character",
|
||||||
|
"data_file2" , "fb", 2, "character"
|
||||||
|
), byrow = TRUE, ncol = 4)
|
||||||
|
|
||||||
|
opt = getopt(spec)
|
||||||
|
|
||||||
|
drug = opt$drug
|
||||||
|
gene = opt$gene
|
||||||
|
infile_params = opt$data_file1
|
||||||
|
infile_metadata = opt$data_file2
|
||||||
|
|
||||||
|
if(is.null(drug)|is.null(gene)) {
|
||||||
|
stop("Missing arguments: --drug and --gene must both be specified (case-sensitive)")
|
||||||
|
}
|
||||||
|
|
||||||
|
#===========
|
||||||
|
# Input
|
||||||
|
#===========
|
||||||
|
|
||||||
|
source("get_plotting_dfs.R")
|
||||||
|
|
||||||
|
#===========
|
||||||
|
# output
|
||||||
|
#===========
|
||||||
|
# PS
|
||||||
|
corr_ps = "corr_PS.svg"
|
||||||
|
plot_corr_ps = paste0(plotdir,"/", corr_ps)
|
||||||
|
|
||||||
|
corr_ps_all = "corr_PS_all.svg"
|
||||||
|
plot_corr_ps_all = paste0(plotdir,"/", corr_ps_all)
|
||||||
|
|
||||||
|
|
||||||
|
# LIG
|
||||||
|
corr_lig = "corr_LIG.svg"
|
||||||
|
plot_corr_lig = paste0(plotdir,"/", corr_lig)
|
||||||
|
|
||||||
|
corr_lig_all = "corr_LIG_all.svg"
|
||||||
|
plot_corr_lig_all = paste0(plotdir,"/", corr_lig_all)
|
||||||
|
|
||||||
|
##############################################################################
|
||||||
|
foo = corr_ps_df3
|
||||||
|
#foo2 = corr_ps_df2
|
||||||
|
|
||||||
|
bar = corr_lig_df3
|
||||||
|
#bar2 = corr_lig_df2
|
||||||
|
|
||||||
|
#================================
|
||||||
|
# Data for Correlation plots: PS
|
||||||
|
#================================
|
||||||
|
# subset data to generate pairwise correlations
|
||||||
|
cols_to_select = c("DUET"
|
||||||
|
, "Foldx"
|
||||||
|
, "Log (OR)"
|
||||||
|
, "-Log (P)"
|
||||||
|
, "MAF"
|
||||||
|
, "duet_outcome"
|
||||||
|
, drug)
|
||||||
|
corr_data_ps = foo[names(foo)%in%cols_to_select]
|
||||||
|
length(cols_to_select)
|
||||||
|
|
||||||
|
colnames(corr_data_ps)
|
||||||
|
|
||||||
|
start = 1
|
||||||
|
end = which(colnames(corr_data_ps) == drug); end # should be the last column
|
||||||
|
offset = 1
|
||||||
|
|
||||||
|
my_corr_ps = corr_data_ps[start:(end - offset)]
|
||||||
|
head(my_corr_ps)
|
||||||
|
|
||||||
|
#---------------------
|
||||||
|
# Corr plot PS: short
|
||||||
|
# data: corr_ps_df3
|
||||||
|
# cols: 7
|
||||||
|
#---------------------
|
||||||
|
cat("Corr plot PS DUET with coloured dots:", plot_corr_ps)
|
||||||
|
svg(plot_corr_ps, width = 15, height = 15)
|
||||||
|
|
||||||
|
pairs.panels(my_corr_ps[1:(length(my_corr_ps)-1)]
|
||||||
|
, method = "spearman" # correlation method
|
||||||
|
, hist.col = "grey" ##00AFBB
|
||||||
|
, density = TRUE # show density plots
|
||||||
|
, ellipses = F # show correlation ellipses
|
||||||
|
, stars = T
|
||||||
|
, rug = F
|
||||||
|
, breaks = "Sturges"
|
||||||
|
, show.points = T
|
||||||
|
, bg = c("#f8766d", "#00bfc4")[unclass(factor(my_corr_ps$duet_outcome))] # foldx colours are reveresed
|
||||||
|
, pch = 21 # for bg
|
||||||
|
, jitter = T
|
||||||
|
, alpha = 1
|
||||||
|
, cex = 1.8
|
||||||
|
, cex.axis = 2
|
||||||
|
, cex.labels = 4
|
||||||
|
, cex.cor = 1
|
||||||
|
, smooth = F
|
||||||
|
)
|
||||||
|
dev.off()
|
||||||
|
|
||||||
|
corr_ps_rho = corr.test(my_corr_ps[1:5], method = "spearman")$r
|
||||||
|
corr_ps_p = corr.test(my_corr_ps[1:5], method = "spearman")$p
|
||||||
|
|
||||||
|
#---------------------
|
||||||
|
# Corr plot PS: ALL
|
||||||
|
# data: corr_ps_df3
|
||||||
|
# cols: 10
|
||||||
|
#---------------------
|
||||||
|
end_ps_all = which(colnames(foo) == drug); end_ps_all # should be the last column
|
||||||
|
|
||||||
|
my_corr_ps_all = foo[start:(end_ps_all - offset)]
|
||||||
|
cols_to_drop = "Mutation"
|
||||||
|
my_corr_ps_all = my_corr_ps_all[, !(names(my_corr_ps_all)%in%cols_to_drop)]
|
||||||
|
head(my_corr_ps_all)
|
||||||
|
length(colnames(my_corr_ps_all))
|
||||||
|
|
||||||
|
cat("Corr plot PS DUET with coloured dots:", plot_corr_ps_all)
|
||||||
|
svg(plot_corr_ps_all, width = 15, height = 15)
|
||||||
|
|
||||||
|
pairs.panels(my_corr_ps_all[1:(length(my_corr_ps_all)-1)]
|
||||||
|
, method = "spearman" # correlation method
|
||||||
|
, hist.col = "grey" ##00AFBB
|
||||||
|
, density = TRUE # show density plots
|
||||||
|
, ellipses = F # show correlation ellipses
|
||||||
|
, stars = T
|
||||||
|
, rug = F
|
||||||
|
, breaks = "Sturges"
|
||||||
|
, show.points = T
|
||||||
|
, bg = c("#f8766d", "#00bfc4")[unclass(factor(my_corr_ps_all$duet_outcome))] # foldx colours are reveresed
|
||||||
|
, pch = 21 # for bg
|
||||||
|
, jitter = T
|
||||||
|
, alpha = 1
|
||||||
|
, cex = 1.5
|
||||||
|
, cex.axis = 2
|
||||||
|
, cex.labels = 2.5
|
||||||
|
, cex.cor = 1
|
||||||
|
, smooth = F
|
||||||
|
)
|
||||||
|
dev.off()
|
||||||
|
|
||||||
|
#==================================
|
||||||
|
# Data for Correlation plots: LIG
|
||||||
|
#==================================
|
||||||
|
cols_to_select_lig = c("Ligand Affinity"
|
||||||
|
, "Log (OR)"
|
||||||
|
, "-Log (P)"
|
||||||
|
, "MAF"
|
||||||
|
, "ligand_outcome"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
corr_data_lig = bar[names(bar)%in%cols_to_select_lig]
|
||||||
|
length(cols_to_select_lig)
|
||||||
|
|
||||||
|
colnames(corr_data_lig)
|
||||||
|
|
||||||
|
start_lig = 1
|
||||||
|
end_lig = which(colnames(corr_data_lig) == drug); end_lig # should be the last column
|
||||||
|
offset_lig = 1
|
||||||
|
|
||||||
|
my_corr_lig = corr_data_lig[start_lig:(end_lig-offset_lig)]
|
||||||
|
head(my_corr_lig)
|
||||||
|
|
||||||
|
#---------------------
|
||||||
|
# Corr plot LIG: short
|
||||||
|
# data: corr_lig_df3
|
||||||
|
# cols: 7
|
||||||
|
#---------------------
|
||||||
|
cat("Corr LIG plot with coloured dots:", plot_corr_lig)
|
||||||
|
svg(plot_corr_lig, width = 15, height = 15)
|
||||||
|
|
||||||
|
pairs.panels(my_corr_lig[1:(length(my_corr_lig)-1)]
|
||||||
|
, method = "spearman" # correlation method
|
||||||
|
, hist.col = "grey" ##00AFBB
|
||||||
|
, density = TRUE # show density plots
|
||||||
|
, ellipses = F # show correlation ellipses
|
||||||
|
, stars = T
|
||||||
|
, rug = F
|
||||||
|
, breaks = "Sturges"
|
||||||
|
, show.points = T
|
||||||
|
, bg = c("#f8766d", "#00bfc4")[unclass(factor(my_corr_lig$ligand_outcome))]
|
||||||
|
, pch = 21 # for bg
|
||||||
|
, jitter = T
|
||||||
|
, cex = 2
|
||||||
|
, cex.axis = 2
|
||||||
|
, cex.labels = 4
|
||||||
|
, cex.cor = 1
|
||||||
|
, smooth = F
|
||||||
|
)
|
||||||
|
|
||||||
|
dev.off()
|
||||||
|
|
||||||
|
corr_lig_rho = corr.test(my_corr_lig[1:4], method = "spearman")$r
|
||||||
|
corr_lig_p = corr.test(my_corr_lig[1:4], method = "spearman")$p
|
||||||
|
|
||||||
|
#---------------------
|
||||||
|
# Corr plot LIG: ALL
|
||||||
|
# data: corr_lig_df3
|
||||||
|
# cols: 9
|
||||||
|
#---------------------
|
||||||
|
end_lig_all = which(colnames(bar) == drug); end_lig_all # should be the last column
|
||||||
|
|
||||||
|
my_corr_lig_all = bar[start_lig:(end_lig_all - offset_lig)]
|
||||||
|
cols_to_drop = "Mutation"
|
||||||
|
my_corr_lig_all = my_corr_lig_all[, !(names(my_corr_lig_all)%in%cols_to_drop)]
|
||||||
|
head(my_corr_lig_all)
|
||||||
|
length(colnames(my_corr_lig_all))
|
||||||
|
|
||||||
|
cat("Corr plot LIG with coloured dots:", plot_corr_lig_all)
|
||||||
|
svg(plot_corr_lig_all, width = 15, height = 15)
|
||||||
|
|
||||||
|
pairs.panels(my_corr_lig_all[1:(length(my_corr_lig_all)-1)]
|
||||||
|
, method = "spearman" # correlation method
|
||||||
|
, hist.col = "grey" ##00AFBB
|
||||||
|
, density = TRUE # show density plots
|
||||||
|
, ellipses = F # show correlation ellipses
|
||||||
|
, stars = T
|
||||||
|
, rug = F
|
||||||
|
, breaks = "Sturges"
|
||||||
|
, show.points = T
|
||||||
|
, bg = c("#f8766d", "#00bfc4")[unclass(factor(my_corr_lig_all$ligand_outcome))] # foldx colours are reveresed
|
||||||
|
, pch = 21 # for bg
|
||||||
|
, jitter = T
|
||||||
|
, alpha = 1
|
||||||
|
, cex = 1.5
|
||||||
|
, cex.axis = 2
|
||||||
|
, cex.labels = 2.2
|
||||||
|
, cex.cor = 1
|
||||||
|
, smooth = F
|
||||||
|
)
|
||||||
|
dev.off()
|
||||||
|
|
||||||
|
|
||||||
|
######################################################################=
|
||||||
|
# End of script
|
||||||
|
######################################################################=
|
||||||
276
scripts/plotting/plotting_thesis/corr/corr_plots_gc_i.R
Normal file
276
scripts/plotting/plotting_thesis/corr/corr_plots_gc_i.R
Normal file
|
|
@ -0,0 +1,276 @@
|
||||||
|
#!/usr/bin/env Rscript
|
||||||
|
source("~/git/LSHTM_analysis/config/gid.R")
|
||||||
|
source("~/git/LSHTM_analysis/scripts/plotting/get_plotting_dfs.R")
|
||||||
|
|
||||||
|
#===================================================================
|
||||||
|
corr_data = corr_data_extract(merged_df3, drug_name = drug)
|
||||||
|
#corr_data = corr_data_extract(merged_df2, drug_name = drug)
|
||||||
|
|
||||||
|
geneL_normal = c("pnca")
|
||||||
|
geneL_na_dy = c("gid")
|
||||||
|
geneL_na = c("rpob")
|
||||||
|
geneL_ppi2 = c("alr", "embb", "katg", "rpob")
|
||||||
|
|
||||||
|
core_cols <- c( "Log (OR)" , "MAF", "-Log (P)"
|
||||||
|
, "DUET", "FoldX"
|
||||||
|
, "DeepDDG", "Dynamut2"
|
||||||
|
, "ASA", "RSA", "RD", "KD"
|
||||||
|
, "Consurf", "SNAP2"
|
||||||
|
#, "mutation_info_labels"
|
||||||
|
)
|
||||||
|
|
||||||
|
|
||||||
|
if (tolower(gene)%in%geneL_normal){
|
||||||
|
corrplot_cols = core_cols
|
||||||
|
}
|
||||||
|
|
||||||
|
if (tolower(gene)%in%geneL_na_dy){
|
||||||
|
additional_cols = c("mCSM-NA"
|
||||||
|
, "Dynamut"
|
||||||
|
, "ENCoM-DDG"
|
||||||
|
, "ENCoM-DDS"
|
||||||
|
, "mCSM"
|
||||||
|
, "SDM"
|
||||||
|
, "DUET-d"
|
||||||
|
, "mutation_info_labels")
|
||||||
|
corrplot_cols = c(core_cols, additional_cols)
|
||||||
|
}
|
||||||
|
if (tolower(gene)%in%geneL_na){
|
||||||
|
additional_cols = c("mCSM-NA"
|
||||||
|
, "mutation_info_labels")
|
||||||
|
corrplot_cols = c(core_cols, additional_cols)
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
if (tolower(gene)%in%geneL_ppi2){
|
||||||
|
additional_cols = c("mCSM-PPI2"
|
||||||
|
, "mutation_info_labels")
|
||||||
|
corrplot_cols = c(core_cols, additional_cols)
|
||||||
|
}
|
||||||
|
|
||||||
|
#========================================
|
||||||
|
# corrplot_cols <- c( "Log (OR)"
|
||||||
|
# , "MAF"
|
||||||
|
# , "-Log (P)"
|
||||||
|
# , "DUET"
|
||||||
|
# , "FoldX"
|
||||||
|
# , "DeepDDG"
|
||||||
|
# , "Dynamut2"
|
||||||
|
# , "mCSM-NA"
|
||||||
|
# , "Dynamut"
|
||||||
|
# , "ENCoM-DDG"
|
||||||
|
# , "ENCoM-DDS"
|
||||||
|
# , "mCSM"
|
||||||
|
# , "SDM"
|
||||||
|
# , "DUET-d"
|
||||||
|
# , "ASA"
|
||||||
|
# , "RSA"
|
||||||
|
# , "RD"
|
||||||
|
# , "KD"
|
||||||
|
# , "mutation_info_labels"
|
||||||
|
# )
|
||||||
|
|
||||||
|
corr_df <- corr_data[, corrplot_cols] # col order is according to corrplot_cols
|
||||||
|
head(corr_df); names(corr_df)
|
||||||
|
|
||||||
|
if ( all( corrplot_cols%in%names(corr_df) ) ){
|
||||||
|
cat("\nPASS: Successfully selected"
|
||||||
|
, length(corrplot_cols)
|
||||||
|
, "columns for building correlation df")
|
||||||
|
} else {
|
||||||
|
cat("\nFAIl: Something went wrong, numbers mismatch"
|
||||||
|
, "\nExpected cols:", length(corrplot_cols)
|
||||||
|
, "\nGot:", length(corr_df) )
|
||||||
|
}
|
||||||
|
|
||||||
|
#=====================================================
|
||||||
|
corrplot_df <- corr_df
|
||||||
|
|
||||||
|
# stat_df = corrplot_df[, c("Log (OR)"
|
||||||
|
# , "MAF"
|
||||||
|
# , "-Log (P)")]
|
||||||
|
|
||||||
|
plot_title <- "Correlation plots (stability)"
|
||||||
|
|
||||||
|
# Checkbox Names
|
||||||
|
# FIXME: select columns conditionally based on gene and grey out the ones that are not present!
|
||||||
|
|
||||||
|
cBCorrNames = c( "Odds Ratio"
|
||||||
|
, "Allele Frequency"
|
||||||
|
, "P-value"
|
||||||
|
, "DUET"
|
||||||
|
, "FoldX"
|
||||||
|
, "DeepDDG"
|
||||||
|
, "Dynamut2"
|
||||||
|
, "ASA"
|
||||||
|
, "RSA"
|
||||||
|
, "RD"
|
||||||
|
, "KD"
|
||||||
|
, "Consurf"
|
||||||
|
, "SNAP2"
|
||||||
|
, "Nucleic Acid affinity"
|
||||||
|
, "PPi2 affinity"
|
||||||
|
|
||||||
|
#, "Dynamut"
|
||||||
|
#, "ENCoM-Stability"
|
||||||
|
#, "ENCoM-Flexibility"
|
||||||
|
#, "mCSM"
|
||||||
|
#, "SDM"
|
||||||
|
#, "DUET-d"
|
||||||
|
)
|
||||||
|
|
||||||
|
# Checkbox Values (aka Column Names that are in corrplot_df)
|
||||||
|
cBCorrVals = c("Log (OR)"
|
||||||
|
, "MAF"
|
||||||
|
, "-Log (P)"
|
||||||
|
, "DUET"
|
||||||
|
, "FoldX"
|
||||||
|
, "DeepDDG"
|
||||||
|
, "Dynamut2"
|
||||||
|
, "ASA"
|
||||||
|
, "RSA"
|
||||||
|
, "RD"
|
||||||
|
, "KD"
|
||||||
|
, "Consurf"
|
||||||
|
, "SNAP2"
|
||||||
|
, "mCSM-NA"
|
||||||
|
, "mCSM-PPI2"
|
||||||
|
# , "Dynamut"
|
||||||
|
# , "ENCoM-DDG"
|
||||||
|
# , "ENCoM-DDS"
|
||||||
|
# , "mCSM"
|
||||||
|
# , "SDM"
|
||||||
|
# , "DUET-d"
|
||||||
|
)
|
||||||
|
|
||||||
|
# Pre-selected checkboxes
|
||||||
|
cBCorrSelected = c("Log (OR)"
|
||||||
|
, "MAF"
|
||||||
|
, "-Log (P)")
|
||||||
|
|
||||||
|
#################
|
||||||
|
# Define UI
|
||||||
|
#################
|
||||||
|
u_corr <- fluidPage(
|
||||||
|
|
||||||
|
headerPanel(plot_title),
|
||||||
|
|
||||||
|
sidebarLayout(position = "left"
|
||||||
|
, sidebarPanel(
|
||||||
|
checkboxGroupInput("variable", "Choose parameter:"
|
||||||
|
, choiceNames = cBCorrNames
|
||||||
|
, choiceValues = cBCorrVals
|
||||||
|
, selected = cBCorrSelected
|
||||||
|
)
|
||||||
|
|
||||||
|
# could be a fluid Row
|
||||||
|
, actionButton("add_col" , "Render")
|
||||||
|
, actionButton("reset_graph" , "Reset Graphs")
|
||||||
|
, actionButton("select_all" , "Select All")
|
||||||
|
|
||||||
|
)
|
||||||
|
|
||||||
|
# output/display
|
||||||
|
, mainPanel(plotOutput(outputId = 'corrplot'
|
||||||
|
, height = "1200px"
|
||||||
|
, width = "1500px")
|
||||||
|
# , height = "800px"
|
||||||
|
# , width = "600px")
|
||||||
|
, textOutput("txt")
|
||||||
|
)
|
||||||
|
)
|
||||||
|
)
|
||||||
|
|
||||||
|
#################
|
||||||
|
# Define server
|
||||||
|
#################
|
||||||
|
s_corr <- shinyServer(function(input, output, session)
|
||||||
|
|
||||||
|
{
|
||||||
|
|
||||||
|
#================
|
||||||
|
# Initial render
|
||||||
|
#================
|
||||||
|
output$corrplot <- renderPlot({
|
||||||
|
|
||||||
|
#---------------------
|
||||||
|
# My correlation plot: initial plot
|
||||||
|
#---------------------
|
||||||
|
c_plot <- my_corr_pairs(corr_data_all = corrplot_df
|
||||||
|
, corr_cols = cBCorrSelected
|
||||||
|
, corr_method = "spearman"
|
||||||
|
, dot_size = 2
|
||||||
|
, ats = 1.5
|
||||||
|
, corr_lab_size = length(cBCorrNames)/length(cBCorrSelected) * 1.3
|
||||||
|
, corr_value_size = 1)
|
||||||
|
})
|
||||||
|
|
||||||
|
#====================
|
||||||
|
# Interactive render
|
||||||
|
#====================
|
||||||
|
observeEvent(
|
||||||
|
input$add_col, {
|
||||||
|
|
||||||
|
# select cols for corrplot
|
||||||
|
corr_cols_s <- c(input$variable)
|
||||||
|
|
||||||
|
# render plot
|
||||||
|
if (length(c(input$variable)) >= 2) {
|
||||||
|
output$corrplot <- renderPlot({
|
||||||
|
|
||||||
|
#---------------------
|
||||||
|
# My correlation plot: user selects columns
|
||||||
|
#---------------------
|
||||||
|
c_plot <- my_corr_pairs(corr_data_all = corrplot_df
|
||||||
|
, corr_cols = corr_cols_s
|
||||||
|
, dot_size = 2
|
||||||
|
, ats = 1.5
|
||||||
|
, corr_lab_size = length(cBCorrNames)/length(corr_cols_s) * 1.3
|
||||||
|
, corr_value_size = 1)
|
||||||
|
|
||||||
|
})
|
||||||
|
} else{ output$txt = renderText({"Argh, common! It's a correlation plot. Select >=2 vars!"})
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
})
|
||||||
|
|
||||||
|
#==================================
|
||||||
|
# Add button: Select All checkbox
|
||||||
|
#==================================
|
||||||
|
observeEvent(
|
||||||
|
input$select_all,{
|
||||||
|
|
||||||
|
updateCheckboxGroupInput(session, "variable", selected = cBCorrVals)
|
||||||
|
}
|
||||||
|
)
|
||||||
|
|
||||||
|
#================
|
||||||
|
# Reset render
|
||||||
|
#================
|
||||||
|
observeEvent(
|
||||||
|
input$reset_graph,{
|
||||||
|
|
||||||
|
# reset checkboxes to default selection
|
||||||
|
updateCheckboxGroupInput(session, "variable", selected = cBCorrSelected)
|
||||||
|
|
||||||
|
|
||||||
|
# render plot
|
||||||
|
output$corrplot <- renderPlot({
|
||||||
|
|
||||||
|
#---------------------
|
||||||
|
# My correlation plot: reset plot
|
||||||
|
#---------------------
|
||||||
|
c_plot <- my_corr_pairs(corr_data_all = corrplot_df
|
||||||
|
, corr_cols = cBCorrSelected
|
||||||
|
, dot_size = 1.2
|
||||||
|
, ats = 1.5
|
||||||
|
, corr_lab_size = length(cBCorrNames)/length(cBCorrSelected) * 1.3
|
||||||
|
, corr_value_size = 1)
|
||||||
|
})
|
||||||
|
}
|
||||||
|
)
|
||||||
|
}
|
||||||
|
)
|
||||||
|
|
||||||
|
shinyApp(ui = u_corr, server = s_corr)
|
||||||
220
scripts/plotting/plotting_thesis/corr/corr_plots_gc_lig_i.R
Normal file
220
scripts/plotting/plotting_thesis/corr/corr_plots_gc_lig_i.R
Normal file
|
|
@ -0,0 +1,220 @@
|
||||||
|
#!/usr/bin/env Rscript
|
||||||
|
|
||||||
|
source("~/git/LSHTM_analysis/config/gid.R")
|
||||||
|
source("~/git/LSHTM_analysis/scripts/plotting/get_plotting_dfs.R")
|
||||||
|
|
||||||
|
#===================================================================
|
||||||
|
corr_data = corr_data_extract(merged_df3, drug_name = drug)
|
||||||
|
#corr_data = corr_data_extract(merged_df2, drug_name = drug)
|
||||||
|
#================================================================
|
||||||
|
#other globals
|
||||||
|
dist_colname <- LigDist_colname # ligand_distance (from globals)
|
||||||
|
dist_cutoff <- LigDist_cutoff # 10 (from globals)
|
||||||
|
|
||||||
|
cat("\nLigand distance cut off, colname:", dist_colname
|
||||||
|
, "\nThe max distance", gene, "structure df" , ":", max_ang, "\u212b"
|
||||||
|
, "\nThe min distance", gene, "structure df" , ":", min_ang, "\u212b")
|
||||||
|
|
||||||
|
########################################################################
|
||||||
|
|
||||||
|
#==========================================
|
||||||
|
#####################
|
||||||
|
# Correlation plot
|
||||||
|
#####################
|
||||||
|
colnames(corr_df_m3_f)
|
||||||
|
|
||||||
|
corrplot_cols_lig <- c( "Log (OR)"
|
||||||
|
, "MAF"
|
||||||
|
, "-Log (P)"
|
||||||
|
, "mCSM-lig"
|
||||||
|
, "mCSM-NA"
|
||||||
|
, "ASA"
|
||||||
|
, "RSA"
|
||||||
|
, "RD"
|
||||||
|
, "KD"
|
||||||
|
, dist_colname
|
||||||
|
, "mutation_info_labels"
|
||||||
|
)
|
||||||
|
|
||||||
|
corr_df_lig <- corr_df_m3_f[, corrplot_cols_lig]
|
||||||
|
head(corr_df_lig)
|
||||||
|
|
||||||
|
corrplot_df_lig <- corr_df_lig
|
||||||
|
|
||||||
|
# static df
|
||||||
|
# stat_df = corrplot_df_lig[, c("Log (OR)"
|
||||||
|
# , "MAF"
|
||||||
|
# , "-Log (P)"
|
||||||
|
# )]
|
||||||
|
|
||||||
|
plot_title_lig <- "Correlation plots (ligand affinity)"
|
||||||
|
|
||||||
|
# Checkbox Names
|
||||||
|
cCorrNames = c( "Odds Ratio"
|
||||||
|
, "Allele Frequency"
|
||||||
|
, "P-value"
|
||||||
|
, "Ligand affinity"
|
||||||
|
, "Nucleic Acid affinity"
|
||||||
|
, "ASA"
|
||||||
|
, "RSA"
|
||||||
|
, "RD"
|
||||||
|
, "KD"
|
||||||
|
, "Ligand Distance")
|
||||||
|
|
||||||
|
# Checkbox Values (aka Column Names that are in corrplot_df_lig)
|
||||||
|
cCorrVals = c("Log (OR)"
|
||||||
|
, "MAF"
|
||||||
|
, "-Log (P)"
|
||||||
|
, "mCSM-lig"
|
||||||
|
, "mCSM-NA"
|
||||||
|
, "ASA"
|
||||||
|
, "RSA"
|
||||||
|
, "RD"
|
||||||
|
, "KD"
|
||||||
|
, dist_colname)
|
||||||
|
|
||||||
|
# Pre-selected checkboxes
|
||||||
|
cCorrSelected = c("Log (OR)"
|
||||||
|
, "MAF"
|
||||||
|
, "-Log (P)")
|
||||||
|
#============
|
||||||
|
# Define UI
|
||||||
|
#============
|
||||||
|
u_corr_lig<- fluidPage(
|
||||||
|
headerPanel(plot_title_lig),
|
||||||
|
sidebarLayout(position = "left"
|
||||||
|
, sidebarPanel("Correlations: Filtered data data"
|
||||||
|
, numericInput(inputId = "lig_dist"
|
||||||
|
, label = "Ligand distance cutoff"
|
||||||
|
, value = dist_cutoff # 10 default from globals
|
||||||
|
, min = min_ang
|
||||||
|
, max = max_ang)
|
||||||
|
, checkboxGroupInput("variable", "Choose parameter:"
|
||||||
|
, choiceNames = cCorrNames
|
||||||
|
, choiceValues = cCorrVals
|
||||||
|
, selected = cCorrSelected
|
||||||
|
)
|
||||||
|
# could be a fluid Row
|
||||||
|
, actionButton("add_col" , "Render")
|
||||||
|
, actionButton("reset_graph" , "Reset Graphs")
|
||||||
|
, actionButton("select_all" , "Select All")
|
||||||
|
|
||||||
|
)
|
||||||
|
|
||||||
|
# output/display
|
||||||
|
, mainPanel(plotOutput(outputId = 'corrplot'
|
||||||
|
, height = "1000px"
|
||||||
|
, width = "1200px")
|
||||||
|
# , height = "800px"
|
||||||
|
# , width = "600px")
|
||||||
|
, textOutput("txt")
|
||||||
|
)
|
||||||
|
)
|
||||||
|
)
|
||||||
|
|
||||||
|
#===============
|
||||||
|
# Define server
|
||||||
|
#===============
|
||||||
|
s_corr_lig <- shinyServer(function(input, output, session)
|
||||||
|
|
||||||
|
{
|
||||||
|
|
||||||
|
#================
|
||||||
|
# Initial render
|
||||||
|
#================
|
||||||
|
output$corrplot <- renderPlot({
|
||||||
|
|
||||||
|
# get the user-specified lig_list
|
||||||
|
dist_cutoff_ini = input$lig_dist
|
||||||
|
|
||||||
|
# subset data for plot
|
||||||
|
corrplot_df_lig_ini = corrplot_df_lig[corrplot_df_lig[[dist_colname]] < dist_cutoff_ini,]
|
||||||
|
|
||||||
|
#---------------------
|
||||||
|
# My correlation plot: initial plot
|
||||||
|
#---------------------
|
||||||
|
c_plot <- my_corr_pairs(
|
||||||
|
#corr_data_all = corrplot_df_lig
|
||||||
|
corr_data_all = corrplot_df_lig_ini
|
||||||
|
, corr_cols = cCorrSelected
|
||||||
|
, dot_size = 2
|
||||||
|
, ats = 1.5
|
||||||
|
, corr_lab_size = length(cCorrNames)/length(cCorrSelected) * 1.3
|
||||||
|
, corr_value_size = 1)
|
||||||
|
|
||||||
|
})
|
||||||
|
|
||||||
|
#====================
|
||||||
|
# Interactive render
|
||||||
|
#====================
|
||||||
|
observeEvent(
|
||||||
|
input$add_col, {
|
||||||
|
|
||||||
|
# get the user-specified lig_list
|
||||||
|
dist_cutoff_user = input$lig_dist
|
||||||
|
|
||||||
|
# subset data for plot
|
||||||
|
corrplot_df_lig_s = corrplot_df_lig[corrplot_df_lig[[dist_colname]] < dist_cutoff_user,]
|
||||||
|
|
||||||
|
# select cols for corrplot
|
||||||
|
corr_cols_s = c(input$variable)
|
||||||
|
|
||||||
|
# render plot
|
||||||
|
if (length(c(input$variable)) >= 2) {
|
||||||
|
|
||||||
|
output$corrplot <- renderPlot({
|
||||||
|
|
||||||
|
#---------------------
|
||||||
|
# My correlation plot: user selects columns
|
||||||
|
#---------------------
|
||||||
|
c_plot <- my_corr_pairs(corr_data_all = corrplot_df_lig_s
|
||||||
|
, corr_cols = corr_cols_s
|
||||||
|
, dot_size = 1.6
|
||||||
|
, ats = 1.5
|
||||||
|
, corr_lab_size = length(cCorrNames)/length(corr_cols_s) * 1.3
|
||||||
|
, corr_value_size = 1)
|
||||||
|
})
|
||||||
|
} else { output$txt = renderText({"Fuddu! It's a correlation plot. Select >=2 vars bewakoof!"})}
|
||||||
|
|
||||||
|
})
|
||||||
|
|
||||||
|
#==================================
|
||||||
|
# Add button: Select All checkbox
|
||||||
|
#==================================
|
||||||
|
observeEvent(
|
||||||
|
input$select_all,{
|
||||||
|
|
||||||
|
updateCheckboxGroupInput(session, "variable", selected = cCorrVals)
|
||||||
|
}
|
||||||
|
)
|
||||||
|
|
||||||
|
#================
|
||||||
|
# Reset render
|
||||||
|
#================
|
||||||
|
observeEvent(
|
||||||
|
input$reset_graph,{
|
||||||
|
|
||||||
|
# reset checkboxes
|
||||||
|
updateCheckboxGroupInput(session, "variable", selected = cCorrSelected)
|
||||||
|
|
||||||
|
# render plot
|
||||||
|
output$corrplot <- renderPlot({
|
||||||
|
|
||||||
|
#---------------------
|
||||||
|
# My correlation plot: reset plot
|
||||||
|
#---------------------
|
||||||
|
c_plot <- my_corr_pairs(corr_data_all = corrplot_df_lig
|
||||||
|
, corr_cols = cCorrSelected
|
||||||
|
, dot_size = 2
|
||||||
|
, ats = 1.5
|
||||||
|
, corr_lab_size = length(cCorrNames)/length(cCorrSelected) * 1.3
|
||||||
|
, corr_value_size = 1)
|
||||||
|
|
||||||
|
})
|
||||||
|
}
|
||||||
|
)
|
||||||
|
}
|
||||||
|
)
|
||||||
|
|
||||||
|
shinyApp(ui = u_corr_lig, server = s_corr_lig)
|
||||||
|
|
||||||
323
scripts/plotting/plotting_thesis/corr/ggcorr_all_PS_LIG.R
Normal file
323
scripts/plotting/plotting_thesis/corr/ggcorr_all_PS_LIG.R
Normal file
|
|
@ -0,0 +1,323 @@
|
||||||
|
#!/usr/bin/env Rscript
|
||||||
|
#########################################################
|
||||||
|
# TASK: Corr plots for PS and Lig
|
||||||
|
|
||||||
|
# Output: 1 svg
|
||||||
|
|
||||||
|
#=======================================================================
|
||||||
|
# working dir and loading libraries
|
||||||
|
getwd()
|
||||||
|
setwd("~/git/LSHTM_analysis/scripts/plotting/")
|
||||||
|
getwd()
|
||||||
|
|
||||||
|
source("~/git/LSHTM_analysis/scripts/Header_TT.R")
|
||||||
|
require(cowplot)
|
||||||
|
source("combining_dfs_plotting.R")
|
||||||
|
#source("my_pairs_panel.R")
|
||||||
|
# should return the following dfs, directories and variables
|
||||||
|
|
||||||
|
# FIXME: Can't output from here
|
||||||
|
|
||||||
|
# PS combined:
|
||||||
|
# 1) merged_df2
|
||||||
|
# 2) merged_df2_comp
|
||||||
|
# 3) merged_df3
|
||||||
|
# 4) merged_df3_comp
|
||||||
|
|
||||||
|
# LIG combined:
|
||||||
|
# 5) merged_df2_lig
|
||||||
|
# 6) merged_df2_comp_lig
|
||||||
|
# 7) merged_df3_lig
|
||||||
|
# 8) merged_df3_comp_lig
|
||||||
|
|
||||||
|
# 9) my_df_u
|
||||||
|
# 10) my_df_u_lig
|
||||||
|
|
||||||
|
cat(paste0("Directories imported:"
|
||||||
|
, "\ndatadir:", datadir
|
||||||
|
, "\nindir:", indir
|
||||||
|
, "\noutdir:", outdir
|
||||||
|
, "\nplotdir:", plotdir))
|
||||||
|
|
||||||
|
cat(paste0("Variables imported:"
|
||||||
|
, "\ndrug:", drug
|
||||||
|
, "\ngene:", gene
|
||||||
|
, "\ngene_match:", gene_match
|
||||||
|
, "\nAngstrom symbol:", angstroms_symbol
|
||||||
|
, "\nNo. of duplicated muts:", dup_muts_nu
|
||||||
|
, "\nNA count for ORs:", na_count
|
||||||
|
, "\nNA count in df2:", na_count_df2
|
||||||
|
, "\nNA count in df3:", na_count_df3))
|
||||||
|
|
||||||
|
#=======
|
||||||
|
# output
|
||||||
|
#=======
|
||||||
|
# can't combine by cowplot because not ggplots
|
||||||
|
#corr_plot_combined = "corr_combined.svg"
|
||||||
|
#plot_corr_plot_combined = paste0(plotdir,"/", corr_plot_combined)
|
||||||
|
|
||||||
|
# PS
|
||||||
|
#ggcorr_all_ps = "ggcorr_all_PS.svg"
|
||||||
|
ggcorr_all_ps = "ggcorr_all_PS.png"
|
||||||
|
plot_ggcorr_all_ps = paste0(plotdir,"/", ggcorr_all_ps)
|
||||||
|
|
||||||
|
# LIG
|
||||||
|
#ggcorr_all_lig = "ggcorr_all_LIG.svg"
|
||||||
|
ggcorr_all_lig = "ggcorr_all_LIG.png"
|
||||||
|
plot_ggcorr_all_lig = paste0(plotdir,"/", ggcorr_all_lig )
|
||||||
|
|
||||||
|
# combined
|
||||||
|
ggcorr_all_combined_labelled = "ggcorr_all_combined_labelled.png"
|
||||||
|
plot_ggcorr_all_combined_labelled = paste0(plotdir,"/", ggcorr_all_combined_labelled)
|
||||||
|
|
||||||
|
####################################################################
|
||||||
|
# end of loading libraries and functions #
|
||||||
|
########################################################################
|
||||||
|
|
||||||
|
#%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||||
|
#df_ps = merged_df3_comp
|
||||||
|
#df_lig = merged_df3_comp_lig
|
||||||
|
merged_df3 = as.data.frame(merged_df3)
|
||||||
|
df_ps = merged_df3
|
||||||
|
df_lig = merged_df3_lig
|
||||||
|
|
||||||
|
#%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||||
|
|
||||||
|
rm( merged_df2, merged_df2_comp, merged_df2_lig, merged_df2_comp_lig, my_df_u, my_df_u_lig)
|
||||||
|
|
||||||
|
########################################################################
|
||||||
|
# end of data extraction and cleaning for plots #
|
||||||
|
########################################################################
|
||||||
|
|
||||||
|
|
||||||
|
#======================
|
||||||
|
# adding log cols
|
||||||
|
#======================
|
||||||
|
# subset data to generate pairwise correlations
|
||||||
|
cols_to_select = c("duet_scaled"
|
||||||
|
|
||||||
|
, "foldx_scaled"
|
||||||
|
|
||||||
|
, "log10_or_mychisq"
|
||||||
|
, "neglog_pval_fisher"
|
||||||
|
|
||||||
|
#, "or_kin"
|
||||||
|
#, "neglog_pwald_kin"
|
||||||
|
|
||||||
|
, "af"
|
||||||
|
|
||||||
|
, "asa"
|
||||||
|
, "rsa"
|
||||||
|
, "kd_values"
|
||||||
|
, "rd_values"
|
||||||
|
|
||||||
|
, "duet_outcome"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
corr_data_ps = df_ps[, cols_to_select]
|
||||||
|
|
||||||
|
dim(corr_data_ps)
|
||||||
|
|
||||||
|
#p_italic = substitute(paste("-Log(", italic('P'), ")"));p_italic
|
||||||
|
#p_adjusted_italic = substitute(paste("-Log(", italic('P adjusted'), ")"));p_adjusted_italic
|
||||||
|
|
||||||
|
# assign nice colnames (for display)
|
||||||
|
my_corr_colnames = c("DUET"
|
||||||
|
|
||||||
|
, "Foldx"
|
||||||
|
|
||||||
|
, "Log (OR)"
|
||||||
|
, "-Log (P)"
|
||||||
|
|
||||||
|
#, "OR (adjusted)"
|
||||||
|
#, "-Log (P wald)"
|
||||||
|
|
||||||
|
, "AF"
|
||||||
|
|
||||||
|
, "ASA"
|
||||||
|
, "RSA"
|
||||||
|
, "KD"
|
||||||
|
, "RD"
|
||||||
|
|
||||||
|
, "duet_outcome"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
length(my_corr_colnames)
|
||||||
|
|
||||||
|
colnames(corr_data_ps)
|
||||||
|
colnames(corr_data_ps) <- my_corr_colnames
|
||||||
|
colnames(corr_data_ps)
|
||||||
|
|
||||||
|
#------------------------
|
||||||
|
# Data for ggcorr PS plot
|
||||||
|
#------------------------
|
||||||
|
start = 1
|
||||||
|
end_ggcorr = which(colnames(corr_data_ps) == "duet_outcome"); end_ggcorr # should be the last column
|
||||||
|
offset = 1
|
||||||
|
|
||||||
|
my_ggcorr_ps = corr_data_ps[start:(end_ggcorr-1)]
|
||||||
|
head(my_ggcorr_ps)
|
||||||
|
|
||||||
|
# correlation matrix
|
||||||
|
corr1 <- round(cor(my_ggcorr_ps, method = "spearman", use = "pairwise.complete.obs"), 1)
|
||||||
|
|
||||||
|
# p-value matrix
|
||||||
|
pmat1 <- cor_pmat(my_ggcorr_ps, method = "spearman", use = "pairwise.complete.obs"
|
||||||
|
, conf.level = 0.99)
|
||||||
|
|
||||||
|
corr2 = psych::corr.test(my_ggcorr_ps
|
||||||
|
, method = "spearman"
|
||||||
|
, use = "pairwise.complete.obs")$r
|
||||||
|
corr2 = round(corr2, 1)
|
||||||
|
|
||||||
|
pmat2 = psych::corr.test(my_ggcorr_ps
|
||||||
|
, method = "spearman"
|
||||||
|
, adjust = "none"
|
||||||
|
, use = "pairwise.complete.obs")$p
|
||||||
|
|
||||||
|
corr1== corr2
|
||||||
|
pmat1==pmat2
|
||||||
|
|
||||||
|
#------------------------
|
||||||
|
# Generate ggcorr PS plot
|
||||||
|
#------------------------
|
||||||
|
cat("ggCorr plot PS:", plot_ggcorr_all_ps)
|
||||||
|
#png(filename = plot_ggcorr_all_ps, width = 1024, height = 768, units = "px", pointsize = 20)
|
||||||
|
ggcorr_ps = ggcorrplot(corr1
|
||||||
|
, p.mat = pmat1
|
||||||
|
, hc.order = TRUE
|
||||||
|
, outline.col = "black"
|
||||||
|
, ggtheme = ggplot2::theme_gray
|
||||||
|
, colors = c("#6D9EC1", "white", "#E46726")
|
||||||
|
, title = "DUET and Foldx stability")
|
||||||
|
|
||||||
|
|
||||||
|
ggcorr_ps
|
||||||
|
#dev.off()
|
||||||
|
|
||||||
|
#===========================
|
||||||
|
# Data for Correlation plots: LIG
|
||||||
|
#===========================
|
||||||
|
table(df_lig$ligand_outcome)
|
||||||
|
|
||||||
|
df_lig$log10_or_mychisq = log10(df_lig$or_mychisq)
|
||||||
|
df_lig$neglog_pval_fisher = -log10(df_lig$pval_fisher)
|
||||||
|
|
||||||
|
|
||||||
|
df_lig$log10_or_kin = log10(df_lig$or_kin)
|
||||||
|
df_lig$neglog_pwald_kin = -log10(df_lig$pwald_kin)
|
||||||
|
|
||||||
|
# subset data to generate pairwise correlations
|
||||||
|
cols_to_select_lig = c("affinity_scaled"
|
||||||
|
|
||||||
|
, "log10_or_mychisq"
|
||||||
|
, "neglog_pval_fisher"
|
||||||
|
|
||||||
|
, "or_kin"
|
||||||
|
, "neglog_pwald_kin"
|
||||||
|
|
||||||
|
, "af"
|
||||||
|
|
||||||
|
, "asa"
|
||||||
|
, "rsa"
|
||||||
|
, "kd_values"
|
||||||
|
, "rd_values"
|
||||||
|
|
||||||
|
, "ligand_outcome"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
corr_data_lig = df_lig[, cols_to_select_lig]
|
||||||
|
|
||||||
|
dim(corr_data_lig)
|
||||||
|
|
||||||
|
# assign nice colnames (for display)
|
||||||
|
my_corr_colnames_lig = c("Ligand Affinity"
|
||||||
|
|
||||||
|
, "Log (OR)"
|
||||||
|
, "-Log (P)"
|
||||||
|
|
||||||
|
, "OR (adjusted)"
|
||||||
|
, "-Log(P wald)"
|
||||||
|
|
||||||
|
, "AF"
|
||||||
|
|
||||||
|
, "ASA"
|
||||||
|
, "RSA"
|
||||||
|
, "KD"
|
||||||
|
, "RD"
|
||||||
|
|
||||||
|
, "ligand_outcome"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
length(my_corr_colnames)
|
||||||
|
|
||||||
|
colnames(corr_data_lig)
|
||||||
|
colnames(corr_data_lig) <- my_corr_colnames_lig
|
||||||
|
colnames(corr_data_lig)
|
||||||
|
|
||||||
|
#------------------------
|
||||||
|
# Data for ggcorr LIG plot
|
||||||
|
#------------------------
|
||||||
|
|
||||||
|
start = 1
|
||||||
|
end_ggcorr_lig = which(colnames(corr_data_lig) == "ligand_outcome"); end_ggcorr_lig # should be the last column
|
||||||
|
offset = 1
|
||||||
|
|
||||||
|
my_ggcorr_lig = corr_data_lig[start:(end_ggcorr_lig-1)]
|
||||||
|
head(my_ggcorr_lig); str(my_ggcorr_lig)
|
||||||
|
|
||||||
|
# correlation matrix
|
||||||
|
corr1_lig <- round(cor(my_ggcorr_lig, method = "spearman", use = "pairwise.complete.obs"), 1)
|
||||||
|
|
||||||
|
# p-value matrix
|
||||||
|
pmat1_lig <- cor_pmat(my_ggcorr_lig, method = "spearman", use = "pairwise.complete.obs")
|
||||||
|
|
||||||
|
corr2_lig = psych::corr.test(my_ggcorr_lig
|
||||||
|
, method = "spearman"
|
||||||
|
, use = "pairwise.complete.obs")$r
|
||||||
|
|
||||||
|
corr2_lig = round(corr2_lig, 1)
|
||||||
|
|
||||||
|
pmat2_lig = psych::corr.test(my_ggcorr_lig
|
||||||
|
, method = "spearman"
|
||||||
|
, adjust = "none"
|
||||||
|
, use = "pairwise.complete.obs")$p
|
||||||
|
|
||||||
|
corr1_lig == corr2_lig
|
||||||
|
pmat1_lig == pmat2_lig
|
||||||
|
|
||||||
|
|
||||||
|
# for display order columns by hc order of ps
|
||||||
|
|
||||||
|
#col_order = levels(ggcorr_ps$data[2])
|
||||||
|
|
||||||
|
#col_order <- c("Species", "Petal.Width", "Sepal.Length",
|
||||||
|
#"Sepal.Width", "Petal.Length")
|
||||||
|
#my_data2 <- my_data[, col_order]
|
||||||
|
#my_data2
|
||||||
|
|
||||||
|
#------------------------
|
||||||
|
# Generate ggcorr LIG plot
|
||||||
|
#------------------------
|
||||||
|
cat("ggCorr LIG plot:", plot_ggcorr_all_lig)
|
||||||
|
#svg(plot_ggcorr_all_lig, width = 15, height = 15)
|
||||||
|
#png(plot_ggcorr_all_lig, width = 1024, height = 768, units = "px", pointsize = 20)
|
||||||
|
|
||||||
|
ggcorr_lig = ggcorrplot(corr1_lig
|
||||||
|
, p.mat = pmat1_lig
|
||||||
|
, hc.order = TRUE
|
||||||
|
, outline.col = "black"
|
||||||
|
|
||||||
|
, ggtheme = ggplot2::theme_gray
|
||||||
|
, colors = c("#6D9EC1", "white", "#E46726")
|
||||||
|
, title = "Ligand affinty")
|
||||||
|
|
||||||
|
|
||||||
|
ggcorr_lig
|
||||||
|
#dev.off()
|
||||||
|
|
||||||
|
#######################################################
|
||||||
|
#=============================
|
||||||
|
# combine plots for output
|
||||||
|
#=============================
|
||||||
|
+
|
||||||
141
scripts/plotting/plotting_thesis/corr_plots_thesis.R
Normal file
141
scripts/plotting/plotting_thesis/corr_plots_thesis.R
Normal file
|
|
@ -0,0 +1,141 @@
|
||||||
|
merged_df3 = as.data.frame(merged_df3)
|
||||||
|
corr_plotdf = corr_data_extract(merged_df3, extract_scaled_cols = F)
|
||||||
|
|
||||||
|
#================
|
||||||
|
# stability
|
||||||
|
#================
|
||||||
|
corr_ps_colnames = c("DUET"
|
||||||
|
, "FoldX"
|
||||||
|
, "DeepDDG"
|
||||||
|
, "Dynamut2"
|
||||||
|
, "MAF"
|
||||||
|
, "Log (OR)"
|
||||||
|
, "-Log (P)"
|
||||||
|
#, "ligand_distance"
|
||||||
|
, "dst_mode"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
corr_df_ps = corr_plotdf[, corr_ps_colnames]
|
||||||
|
|
||||||
|
color_coln = which(colnames(corr_df_ps) == "dst_mode")
|
||||||
|
end = which(colnames(corr_df_ps) == drug)
|
||||||
|
ncol_omit = 2
|
||||||
|
corr_end = end-ncol_omit
|
||||||
|
|
||||||
|
#------------------------
|
||||||
|
# Output: stability corrP
|
||||||
|
#------------------------
|
||||||
|
corr_psP = paste0(outdir_images
|
||||||
|
,tolower(gene)
|
||||||
|
,"_corr_stability.svg" )
|
||||||
|
|
||||||
|
cat("Corr plot stability with coloured dots:", corr_psP)
|
||||||
|
svg(corr_psP, width = 15, height = 15)
|
||||||
|
|
||||||
|
my_corr_pairs(corr_data_all = corr_df_ps
|
||||||
|
, corr_cols = colnames(corr_df_ps[1:corr_end])
|
||||||
|
, corr_method = "spearman" # other options: "pearson" or "kendall"
|
||||||
|
, colour_categ_col = colnames(corr_df_ps[color_coln]) #"dst_mode"
|
||||||
|
, categ_colour = c("red", "blue")
|
||||||
|
, density_show = F
|
||||||
|
, hist_col = "coral4"
|
||||||
|
, dot_size = 1.6
|
||||||
|
, ats = 1.5
|
||||||
|
, corr_lab_size = 3
|
||||||
|
, corr_value_size = 1)
|
||||||
|
|
||||||
|
dev.off()
|
||||||
|
#####################################################
|
||||||
|
DistCutOff = 10
|
||||||
|
LigDist_colname # = "ligand_distance" # from globals
|
||||||
|
ppi2Dist_colname = "interface_dist"
|
||||||
|
naDist_colname = "TBC"
|
||||||
|
#####################################################
|
||||||
|
|
||||||
|
#================
|
||||||
|
# ligand affinity
|
||||||
|
#================
|
||||||
|
corr_lig_colnames = c("mCSM-lig"
|
||||||
|
, "MAF"
|
||||||
|
, "Log (OR)"
|
||||||
|
, "-Log (P)"
|
||||||
|
, "ligand_distance"
|
||||||
|
, "dst_mode"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
corr_df_lig = corr_plotdf[, corr_lig_colnames]
|
||||||
|
corr_df_lig = corr_df_lig[corr_df_lig[[LigDist_colname]]<DistCutOff,]
|
||||||
|
|
||||||
|
color_coln = which(colnames(corr_df_lig) == "dst_mode")
|
||||||
|
end = which(colnames(corr_df_lig) == drug)
|
||||||
|
ncol_omit = 3 #omit dist col
|
||||||
|
corr_end = end-ncol_omit
|
||||||
|
|
||||||
|
#------------------------
|
||||||
|
# Output: ligand corrP
|
||||||
|
#------------------------
|
||||||
|
corr_ligP = paste0(outdir_images
|
||||||
|
,tolower(gene)
|
||||||
|
,"_corr_lig.svg" )
|
||||||
|
|
||||||
|
cat("Corr plot affinity with coloured dots:", corr_ligP)
|
||||||
|
svg(corr_ligP, width = 10, height = 10)
|
||||||
|
|
||||||
|
my_corr_pairs(corr_data_all = corr_df_lig
|
||||||
|
, corr_cols = colnames(corr_df_lig[1:corr_end])
|
||||||
|
, corr_method = "spearman" # other options: "pearson" or "kendall"
|
||||||
|
, colour_categ_col = colnames(corr_df_lig[color_coln]) #"dst_mode"
|
||||||
|
, categ_colour = c("red", "blue")
|
||||||
|
, density_show = F
|
||||||
|
, hist_col = "coral4"
|
||||||
|
, dot_size = 2
|
||||||
|
, ats = 1.5
|
||||||
|
, corr_lab_size =3
|
||||||
|
, corr_value_size = 1)
|
||||||
|
dev.off()
|
||||||
|
####################################################
|
||||||
|
#================
|
||||||
|
# ppi2 affinity
|
||||||
|
#================
|
||||||
|
corr_ppi2_colnames = c("mCSM-PPI2"
|
||||||
|
, "MAF"
|
||||||
|
, "Log (OR)"
|
||||||
|
, "-Log (P)"
|
||||||
|
, "interface_dist"
|
||||||
|
, "dst_mode"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
|
||||||
|
corr_df_ppi2 = corr_plotdf[, corr_ppi2_colnames]
|
||||||
|
corr_df_ppi2 = corr_df_ppi2[corr_df_ppi2[[ppi2Dist_colname]]<DistCutOff,]
|
||||||
|
|
||||||
|
color_coln = which(colnames(corr_df_ppi2) == "dst_mode")
|
||||||
|
end = which(colnames(corr_df_ppi2) == drug)
|
||||||
|
ncol_omit = 3 #omit dist col
|
||||||
|
corr_end = end-ncol_omit
|
||||||
|
|
||||||
|
#------------------------
|
||||||
|
# Output: ppi2 corrP
|
||||||
|
#------------------------
|
||||||
|
corr_ppi2P = paste0(outdir_images
|
||||||
|
,tolower(gene)
|
||||||
|
,"_corr_ppi2.svg" )
|
||||||
|
|
||||||
|
cat("Corr plot ppi2 with coloured dots:", corr_ppi2P)
|
||||||
|
svg(corr_ppi2P, width = 10, height = 10)
|
||||||
|
|
||||||
|
my_corr_pairs(corr_data_all = corr_df_ppi2
|
||||||
|
, corr_cols = colnames(corr_df_ppi2[1:corr_end])
|
||||||
|
, corr_method = "spearman" # other options: "pearson" or "kendall"
|
||||||
|
, colour_categ_col = colnames(corr_df_ppi2[color_coln]) #"dst_mode"
|
||||||
|
, categ_colour = c("red", "blue")
|
||||||
|
, density_show = F
|
||||||
|
, hist_col = "coral4"
|
||||||
|
, dot_size = 2
|
||||||
|
, ats = 1.5
|
||||||
|
, corr_lab_size = 3
|
||||||
|
, corr_value_size = 1)
|
||||||
|
|
||||||
|
#==================
|
||||||
|
# mCSSM-NA affinity
|
||||||
|
#==================
|
||||||
138
scripts/plotting/plotting_thesis/linage_dist_ens_stability.R
Normal file
138
scripts/plotting/plotting_thesis/linage_dist_ens_stability.R
Normal file
|
|
@ -0,0 +1,138 @@
|
||||||
|
#!/usr/bin/env Rscript
|
||||||
|
|
||||||
|
#########################################################
|
||||||
|
# TASK: Lineage dist plots for stability:
|
||||||
|
# average the four tools
|
||||||
|
|
||||||
|
# func from : lineage_dist.R
|
||||||
|
# plotdf
|
||||||
|
# , x_axis = "duet_scaled"
|
||||||
|
# , y_axis = "lineage_labels"
|
||||||
|
# , x_lab = "DUET"
|
||||||
|
# , all_lineages = F
|
||||||
|
# , use_lineages = c("L1", "L2", "L3", "L4")
|
||||||
|
# , with_facet = F
|
||||||
|
# , facet_wrap_var = "" # FIXME: document what this is for
|
||||||
|
# , fill_categ = "mutation_info_labels"
|
||||||
|
# , fill_categ_cols = c("#E69F00", "#999999")
|
||||||
|
# , my_ats = 15 # axis text size
|
||||||
|
# , my_als = 20 # axis label size
|
||||||
|
# , my_leg_ts = 16
|
||||||
|
# , my_leg_title = 16
|
||||||
|
# , my_strip_ts = 20
|
||||||
|
# , leg_pos = c(0.8, 0.9)
|
||||||
|
# , leg_pos_wf = c("top", "left", "bottom", "right")
|
||||||
|
# , leg_dir_wf = c("horizontal", "vertical")
|
||||||
|
# , leg_label = ""
|
||||||
|
#########################################################
|
||||||
|
|
||||||
|
#=======
|
||||||
|
# output
|
||||||
|
#=======
|
||||||
|
outdir_images = paste0("~/git/Writing/thesis/images/results/"
|
||||||
|
, tolower(gene), "/")
|
||||||
|
cat("plots will output to:", outdir_images)
|
||||||
|
#########################################################
|
||||||
|
#=======
|
||||||
|
# Data
|
||||||
|
#=======
|
||||||
|
df2 = merged_df2
|
||||||
|
|
||||||
|
#==================================
|
||||||
|
# PREFORMATTING: for consistency
|
||||||
|
# IMPORTANT for calculating effects
|
||||||
|
#==================================
|
||||||
|
head(df2$ddg_foldx)
|
||||||
|
df2['ddg_foldxC'] = abs(df2$ddg_foldx)
|
||||||
|
head(df2['ddg_foldxC'])
|
||||||
|
|
||||||
|
# reverse signs for foldx scaled values for consistency with other tools
|
||||||
|
df2['foldx_scaled_signC'] = abs(df2$foldx_scaled)
|
||||||
|
|
||||||
|
# remove the old ones from
|
||||||
|
rm_foldx_cols = c("ddg_foldx","foldx_scaled")
|
||||||
|
raw_cols_stab_revised = raw_cols_stability[!raw_cols_stability%in%rm_foldx_cols]
|
||||||
|
raw_cols_stab_revised = c(raw_cols_stab_revised,"ddg_foldxC")
|
||||||
|
|
||||||
|
scaled_cols_stab_revised = scaled_cols_stability[!scaled_cols_stability%in%rm_foldx_cols]
|
||||||
|
scaled_cols_stab_revised = c(scaled_cols_stab_revised, "foldx_scaled_signC")
|
||||||
|
|
||||||
|
|
||||||
|
#=================
|
||||||
|
# PREFORMATTING: for consistency
|
||||||
|
#=================
|
||||||
|
df2$sensitivity = ifelse(df2$dst_mode == 1, "R", "S")
|
||||||
|
table(df2$sensitivity)
|
||||||
|
|
||||||
|
cols_to_extract = colnames(df2)[colnames(df2)%in%c(common_cols
|
||||||
|
, outcome_cols_stability
|
||||||
|
, raw_cols_stability
|
||||||
|
, scaled_cols_stability
|
||||||
|
, raw_cols_stab_revised
|
||||||
|
, scaled_cols_stab_revised
|
||||||
|
, "lineage","lineage_labels")]
|
||||||
|
|
||||||
|
df2_plot = df2[, cols_to_extract]
|
||||||
|
|
||||||
|
all(table(df2_plot$lineage) == table(df2_plot$lineage_labels))
|
||||||
|
|
||||||
|
# find which stability cols to average: should contain revised foldx
|
||||||
|
if ("foldx_scaled_signC"%in%colnames(df2_plot)){
|
||||||
|
cat("\nPASS: finding stability cols to average")
|
||||||
|
cols2avg_new = which(colnames(df2_plot)%in%scaled_cols_stab_revised)
|
||||||
|
}else{
|
||||||
|
stop("\nAbort: Foldx column has opposing sign. Can't proceed to avergae.")
|
||||||
|
}
|
||||||
|
|
||||||
|
# ensemble average across predictors
|
||||||
|
df2_plot['ens_stab_new'] = rowMeans(df2_plot[, cols2avg_new])
|
||||||
|
|
||||||
|
head(df2_plot$position); head(df2_plot$mutationinformation)
|
||||||
|
table(df2_plot['ens_stab_new'])
|
||||||
|
|
||||||
|
# scaling average values
|
||||||
|
df2_plot["ens_stab_new_scaled"] = lapply(df2_plot["ens_stab_new"]
|
||||||
|
, function(x) {
|
||||||
|
scales::rescale_mid(x
|
||||||
|
, to = c(-1,1)
|
||||||
|
, from = c( min(df2_plot["ens_stab_new"])
|
||||||
|
, max(df2_plot["ens_stab_new"]))
|
||||||
|
, mid = 0
|
||||||
|
#, from = c(0,1))
|
||||||
|
)})
|
||||||
|
|
||||||
|
min(df2_plot['ens_stab_new']); max(df2_plot['ens_stab_new'])
|
||||||
|
foo = df2_plot[c("cols2avg_new", "ens_stab_new_scaled")]
|
||||||
|
min(df2_plot['ens_stab_new_scaled']); max(df2_plot['ens_stab_new_scaled'])
|
||||||
|
|
||||||
|
###########################################################
|
||||||
|
#====================
|
||||||
|
# Output Lineage plot
|
||||||
|
#====================
|
||||||
|
linD_ens_stabP = paste0(outdir_images
|
||||||
|
, tolower(gene)
|
||||||
|
,"_linD_ens_stabP.svg")
|
||||||
|
|
||||||
|
cat("\nOutput plot:", linD_ens_stabP)
|
||||||
|
svg(linD_ens_stabP, width = 10, height = 10)
|
||||||
|
|
||||||
|
linP_dm_om = lineage_distP(df2_plot
|
||||||
|
, with_facet = F
|
||||||
|
, x_axis = "ens_stab_new_scaled"
|
||||||
|
, y_axis = "lineage_labels"
|
||||||
|
, x_lab = "Average stability"
|
||||||
|
#, fill_categ = "mutation_info_orig", fill_categ_cols = c("#E69F00", "#999999")
|
||||||
|
, fill_categ = "sensitivity"
|
||||||
|
, fill_categ_cols = c("red", "blue")
|
||||||
|
, label_categories = c("Resistant", "Sensitive")
|
||||||
|
, leg_label = ""
|
||||||
|
, my_ats = 22 # axis text size
|
||||||
|
, my_als = 22 # axis label size
|
||||||
|
, my_leg_ts = 22
|
||||||
|
, my_leg_title = 22
|
||||||
|
, my_strip_ts = 22
|
||||||
|
, alpha = 0.56
|
||||||
|
)
|
||||||
|
|
||||||
|
linP_dm_om
|
||||||
|
dev.off()
|
||||||
236
scripts/plotting/plotting_thesis/preformatting.R
Normal file
236
scripts/plotting/plotting_thesis/preformatting.R
Normal file
|
|
@ -0,0 +1,236 @@
|
||||||
|
#!/usr/bin/env Rscript
|
||||||
|
#source("~/git/LSHTM_analysis/config/alr.R")
|
||||||
|
source("~/git/LSHTM_analysis/config/embb.R")
|
||||||
|
#source("~/git/LSHTM_analysis/config/katg.R")
|
||||||
|
#source("~/git/LSHTM_analysis/config/gid.R")
|
||||||
|
#source("~/git/LSHTM_analysis/config/pnca.R")
|
||||||
|
#source("~/git/LSHTM_analysis/config/rpob.R")
|
||||||
|
|
||||||
|
# get plottting dfs
|
||||||
|
source("~/git/LSHTM_analysis/scripts/plotting/get_plotting_dfs.R")
|
||||||
|
###################################################################
|
||||||
|
# FIXME: ADD distance to NA when SP replies
|
||||||
|
dist_columns = c("ligand_distance", "interface_dist")
|
||||||
|
DistCutOff = 10
|
||||||
|
common_cols = c("mutationinformation"
|
||||||
|
, "X5uhc_position"
|
||||||
|
, "X5uhc_offset"
|
||||||
|
, "position"
|
||||||
|
, "dst_mode"
|
||||||
|
, "mutation_info_labels"
|
||||||
|
, "sensitivity", dist_columns )
|
||||||
|
|
||||||
|
#===================
|
||||||
|
# stability cols
|
||||||
|
#===================
|
||||||
|
raw_cols_stability = c("duet_stability_change"
|
||||||
|
, "deepddg"
|
||||||
|
, "ddg_dynamut2"
|
||||||
|
, "ddg_foldx")
|
||||||
|
|
||||||
|
scaled_cols_stability = c("duet_scaled"
|
||||||
|
, "deepddg_scaled"
|
||||||
|
, "ddg_dynamut2_scaled"
|
||||||
|
, "foldx_scaled")
|
||||||
|
|
||||||
|
outcome_cols_stability = c("duet_outcome"
|
||||||
|
, "deepddg_outcome"
|
||||||
|
, "ddg_dynamut2_outcome"
|
||||||
|
, "foldx_outcome")
|
||||||
|
|
||||||
|
#===================
|
||||||
|
# affinity cols
|
||||||
|
#===================
|
||||||
|
raw_cols_affinity = c("ligand_affinity_change"
|
||||||
|
, "mmcsm_lig"
|
||||||
|
, "mcsm_ppi2_affinity"
|
||||||
|
, "mcsm_na_affinity")
|
||||||
|
|
||||||
|
scaled_cols_affinity = c("affinity_scaled"
|
||||||
|
, "mmcsm_lig_scaled"
|
||||||
|
, "mcsm_ppi2_scaled"
|
||||||
|
, "mcsm_na_scaled" )
|
||||||
|
|
||||||
|
outcome_cols_affinity = c( "ligand_outcome"
|
||||||
|
, "mmcsm_lig_outcome"
|
||||||
|
, "mcsm_ppi2_outcome"
|
||||||
|
, "mcsm_na_outcome")
|
||||||
|
#===================
|
||||||
|
# conservation cols
|
||||||
|
#===================
|
||||||
|
raw_cols_conservation = c("consurf_score"
|
||||||
|
, "snap2_score"
|
||||||
|
, "provean_score")
|
||||||
|
|
||||||
|
scaled_cols_conservation = c("consurf_scaled"
|
||||||
|
, "snap2_scaled"
|
||||||
|
, "provean_scaled")
|
||||||
|
|
||||||
|
# CANNOT strictly be used, as categories are not identical with conssurf missing altogether
|
||||||
|
outcome_cols_conservation = c("provean_outcome"
|
||||||
|
, "snap2_outcome"
|
||||||
|
, "consurf_colour_rev"
|
||||||
|
, "consurf_colour"#doesn't exist,use this mapping
|
||||||
|
)
|
||||||
|
|
||||||
|
all_cols = c(common_cols
|
||||||
|
, raw_cols_stability
|
||||||
|
, scaled_cols_stability
|
||||||
|
, outcome_cols_stability
|
||||||
|
, raw_cols_affinity
|
||||||
|
, scaled_cols_affinity
|
||||||
|
, outcome_cols_affinity
|
||||||
|
, raw_cols_conservation
|
||||||
|
, scaled_cols_conservation
|
||||||
|
, outcome_cols_conservation)
|
||||||
|
|
||||||
|
|
||||||
|
#=======
|
||||||
|
# output
|
||||||
|
#=======
|
||||||
|
outdir_images = paste0("~/git/Writing/thesis/images/results/", tolower(gene))
|
||||||
|
|
||||||
|
####################################
|
||||||
|
# merged_df3: NECESSARY pre-processing
|
||||||
|
###################################
|
||||||
|
df3 = merged_df3
|
||||||
|
|
||||||
|
#=================
|
||||||
|
# PREFORMATTING: for consistency
|
||||||
|
#=================
|
||||||
|
df3$sensitivity = ifelse(df3$dst_mode == 1, "R", "S")
|
||||||
|
table(df3$sensitivity)
|
||||||
|
|
||||||
|
# ConSurf labels
|
||||||
|
consurf_colOld = "consurf_colour_rev"
|
||||||
|
consurf_colNew = "consurf_outcome"
|
||||||
|
df3[[consurf_colNew]] = df3[[consurf_colOld]]
|
||||||
|
df3[[consurf_colNew]] = as.factor(df3[[consurf_colNew]])
|
||||||
|
df3[[consurf_colNew]]
|
||||||
|
levels(df3$consurf_outcome) = c( "nsd", 1, 2, 3, 4, 5, 6, 7, 8, 9)
|
||||||
|
levels(df3$consurf_outcome)
|
||||||
|
|
||||||
|
# SNAP2 labels
|
||||||
|
snap2_colname = "snap2_outcome"
|
||||||
|
df3[[snap2_colname]] <- str_replace(df3[[snap2_colname]], "effect", "Effect")
|
||||||
|
df3[[snap2_colname]] <- str_replace(df3[[snap2_colname]], "neutral", "Neutral")
|
||||||
|
|
||||||
|
# for ref: not needed perse as function already does this and assigns labels for barplots
|
||||||
|
# labels_duet = levels(as.factor(df3$duet_outcome))
|
||||||
|
# labels_foldx = levels(as.factor(df3$foldx_outcome))
|
||||||
|
# labels_deepddg = levels(as.factor(df3$deepddg_outcome))
|
||||||
|
# labels_ddg_dynamut2_outcome = levels(as.factor(df3$ddg_dynamut2_outcome))
|
||||||
|
#
|
||||||
|
# labels_lig = levels(as.factor(df3_lig$ligand_outcome))
|
||||||
|
# labels_mmlig = levels(as.factor(df3_lig$mmcsm_lig_outcome))
|
||||||
|
# labels_ppi2 = levels(as.factor(df3_ppi2$mcsm_ppi2_outcome))
|
||||||
|
#
|
||||||
|
# labels_provean = levels(as.factor(df3$provean_outcome))
|
||||||
|
# labels_snap2 = levels(as.factor(df3$snap2_outcome))
|
||||||
|
# labels_consurf = levels(as.factor(df3$consurf_colour_rev))
|
||||||
|
# df3$consurf_colour_rev = as.factor(df3$consurf_colour_rev )
|
||||||
|
##############################################################################
|
||||||
|
#######################################
|
||||||
|
# merged_df2: NECESSARY pre-processing
|
||||||
|
######################################
|
||||||
|
df2 = merged_df2
|
||||||
|
|
||||||
|
#=================
|
||||||
|
# PREFORMATTING: for consistency
|
||||||
|
#=================
|
||||||
|
df2$sensitivity = ifelse(df2$dst_mode == 1, "R", "S")
|
||||||
|
table(df2$sensitivity)
|
||||||
|
|
||||||
|
#----------------------------------------------------
|
||||||
|
# Create dst2: fill na in dst with value of dst_mode
|
||||||
|
# for epistasis
|
||||||
|
#----------------------------------------------------
|
||||||
|
df2$dst2 = ifelse(is.na(df2$dst), df2$dst_mode, df2f$dst)
|
||||||
|
|
||||||
|
#----------------------------------------------------
|
||||||
|
# reverse signs for foldx scaled values for
|
||||||
|
# to allow average with other tools
|
||||||
|
#----------------------------------------------------
|
||||||
|
head(df2['ddg_foldx'])
|
||||||
|
df2['ddg_foldxC'] = abs(df2$ddg_foldx)
|
||||||
|
head(df2['ddg_foldxC'])
|
||||||
|
|
||||||
|
head(df2['foldx_scaled'])
|
||||||
|
df2['foldx_scaled_signC'] = abs(df2$foldx_scaled)
|
||||||
|
head(df2['foldx_scaled_signC'])
|
||||||
|
|
||||||
|
rm_foldx_cols = c("ddg_foldx","foldx_scaled")
|
||||||
|
raw_cols_stab_revised = raw_cols_stability[!raw_cols_stability%in%rm_foldx_cols]
|
||||||
|
raw_cols_stab_revised = c(raw_cols_stab_revised,"ddg_foldxC")
|
||||||
|
|
||||||
|
scaled_cols_stab_revised = scaled_cols_stability[!scaled_cols_stability%in%rm_foldx_cols]
|
||||||
|
scaled_cols_stab_revised = c(scaled_cols_stab_revised, "foldx_scaled_signC")
|
||||||
|
|
||||||
|
######################################################
|
||||||
|
# Affinity related variables
|
||||||
|
DistCutOff = 10
|
||||||
|
LigDist_colname # = "ligand_distance" # from globals
|
||||||
|
ppi2Dist_colname = "interface_dist"
|
||||||
|
naDist_colname = "TBC"
|
||||||
|
|
||||||
|
######################################################
|
||||||
|
# corr colnames
|
||||||
|
# drug
|
||||||
|
# "dst_mode"
|
||||||
|
# "ligand_distance"
|
||||||
|
# "DUET"
|
||||||
|
# "mCSM-lig"
|
||||||
|
# "FoldX"
|
||||||
|
# "DeepDDG"
|
||||||
|
# "ASA"
|
||||||
|
# "RSA"
|
||||||
|
# "KD"
|
||||||
|
# "RD"
|
||||||
|
# "Consurf"
|
||||||
|
# "SNAP2"
|
||||||
|
# "MAF"
|
||||||
|
# "Log (OR)"
|
||||||
|
# "-Log (P)"
|
||||||
|
# "Dynamut2"
|
||||||
|
# "mCSM-PPI2"
|
||||||
|
# "interface_dist"
|
||||||
|
|
||||||
|
corr_ps_colnames = c("DUET"
|
||||||
|
, "FoldX"
|
||||||
|
, "DeepDDG"
|
||||||
|
, "Dynamut2"
|
||||||
|
|
||||||
|
, "MAF"
|
||||||
|
, "Log (OR)"
|
||||||
|
, "-Log (P)"
|
||||||
|
|
||||||
|
# , "ASA"
|
||||||
|
# , "RSA"
|
||||||
|
# , "KD"
|
||||||
|
# , "RD"
|
||||||
|
# , "Consurf"
|
||||||
|
# , "SNAP2"
|
||||||
|
|
||||||
|
#, "mCSM-lig"
|
||||||
|
#, "ligand_distance"
|
||||||
|
#, "mCSM-PPI2"
|
||||||
|
#, "interface_dist"
|
||||||
|
, "dst_mode"
|
||||||
|
, drug
|
||||||
|
)
|
||||||
|
|
||||||
|
corr_lig_colnames = c("mCSM-lig"
|
||||||
|
, "MAF"
|
||||||
|
, "Log (OR)"
|
||||||
|
, "-Log (P)"
|
||||||
|
, "ligand_distance"
|
||||||
|
, "dst_mode"
|
||||||
|
, drug)
|
||||||
|
|
||||||
|
corr_ppi2_colnames = c("mCSM-PPI2"
|
||||||
|
, "MAF"
|
||||||
|
, "Log (OR)"
|
||||||
|
, "-Log (P)"
|
||||||
|
, "interface_dist"
|
||||||
|
, "dst_mode"
|
||||||
|
, drug)
|
||||||
332
scripts/plotting/replaceBfactor_pdb.R
Executable file
332
scripts/plotting/replaceBfactor_pdb.R
Executable file
|
|
@ -0,0 +1,332 @@
|
||||||
|
#!/usr/bin/env Rscript
|
||||||
|
|
||||||
|
#########################################################
|
||||||
|
# TASK: Replace B-factors in the pdb file with the mean
|
||||||
|
# normalised stability values.
|
||||||
|
|
||||||
|
# read pdb file
|
||||||
|
# make two copies so you can replace B factors for 1)duet
|
||||||
|
# 2)affinity values and output 2 separate pdbs for
|
||||||
|
# rendering on chimera
|
||||||
|
|
||||||
|
# read mcsm mean stability value files
|
||||||
|
# extract the respective mean values and assign to the
|
||||||
|
# b-factor column within their respective pdbs
|
||||||
|
|
||||||
|
# generate some distribution plots for inspection
|
||||||
|
|
||||||
|
#########################################################
|
||||||
|
# working dir and loading libraries
|
||||||
|
getwd()
|
||||||
|
setwd("~/git/LSHTM_analysis/scripts/plotting")
|
||||||
|
cat(c(getwd(),"\n"))
|
||||||
|
|
||||||
|
#source("~/git/LSHTM_analysis/scripts/Header_TT.R")
|
||||||
|
library(bio3d)
|
||||||
|
require("getopt", quietly = TRUE) # cmd parse arguments
|
||||||
|
#========================================================
|
||||||
|
#drug = "pyrazinamide"
|
||||||
|
#gene = "pncA"
|
||||||
|
|
||||||
|
# command line args
|
||||||
|
spec = matrix(c(
|
||||||
|
"drug" , "d", 1, "character",
|
||||||
|
"gene" , "g", 1, "character"
|
||||||
|
), byrow = TRUE, ncol = 4)
|
||||||
|
|
||||||
|
opt = getopt(spec)
|
||||||
|
|
||||||
|
drug = opt$drug
|
||||||
|
gene = opt$gene
|
||||||
|
|
||||||
|
if(is.null(drug)|is.null(gene)) {
|
||||||
|
stop("Missing arguments: --drug and --gene must both be specified (case-sensitive)")
|
||||||
|
}
|
||||||
|
#========================================================
|
||||||
|
gene_match = paste0(gene,"_p.")
|
||||||
|
cat(gene_match)
|
||||||
|
|
||||||
|
#=============
|
||||||
|
# directories
|
||||||
|
#=============
|
||||||
|
datadir = paste0("~/git/Data")
|
||||||
|
indir = paste0(datadir, "/", drug, "/input")
|
||||||
|
outdir = paste0("~/git/Data", "/", drug, "/output")
|
||||||
|
#outdir_plots = paste0("~/git/Data", "/", drug, "/output/plots")
|
||||||
|
outdir_plots = paste0("~/git/Writing/thesis/images/results/", tolower(gene))
|
||||||
|
|
||||||
|
#======
|
||||||
|
# input
|
||||||
|
#======
|
||||||
|
in_filename_pdb = paste0(tolower(gene), "_complex.pdb")
|
||||||
|
infile_pdb = paste0(indir, "/", in_filename_pdb)
|
||||||
|
cat(paste0("Input file:", infile_pdb) )
|
||||||
|
|
||||||
|
#in_filename_mean_stability = paste0(tolower(gene), "_mean_stability.csv")
|
||||||
|
#infile_mean_stability = paste0(outdir, "/", in_filename_mean_stability)
|
||||||
|
|
||||||
|
in_filename_mean_stability = paste0(tolower(gene), "_mean_ens_stab_aff.csv")
|
||||||
|
infile_mean_stability = paste0(outdir_plots, "/", in_filename_mean_stability)
|
||||||
|
|
||||||
|
cat(paste0("Input file:", infile_mean_stability) )
|
||||||
|
|
||||||
|
#=======
|
||||||
|
# output
|
||||||
|
#=======
|
||||||
|
#out_filename_duet_mspdb = paste0(tolower(gene), "_complex_bduet_ms.pdb")
|
||||||
|
out_filename_duet_mspdb = paste0(tolower(gene), "_complex_b_stab_ms.pdb")
|
||||||
|
outfile_duet_mspdb = paste0(outdir_plots, "/", out_filename_duet_mspdb)
|
||||||
|
print(paste0("Output file:", outfile_duet_mspdb))
|
||||||
|
|
||||||
|
out_filename_lig_mspdb = paste0(tolower(gene), "_complex_blig_ms.pdb")
|
||||||
|
outfile_lig_mspdb = paste0(outdir_plots, "/", out_filename_lig_mspdb)
|
||||||
|
print(paste0("Output file:", outfile_lig_mspdb))
|
||||||
|
|
||||||
|
#%%===============================================================
|
||||||
|
#NOTE: duet here refers to the ensemble stability values
|
||||||
|
|
||||||
|
###########################
|
||||||
|
# Read file: average stability values
|
||||||
|
# or mcsm_normalised file
|
||||||
|
###########################
|
||||||
|
my_df <- read.csv(infile_mean_stability, header = T)
|
||||||
|
str(my_df)
|
||||||
|
|
||||||
|
#############
|
||||||
|
# Read pdb
|
||||||
|
#############
|
||||||
|
# list of 8
|
||||||
|
my_pdb = read.pdb(infile_pdb
|
||||||
|
, maxlines = -1
|
||||||
|
, multi = FALSE
|
||||||
|
, rm.insert = FALSE
|
||||||
|
, rm.alt = TRUE
|
||||||
|
, ATOM.only = FALSE
|
||||||
|
, hex = FALSE
|
||||||
|
, verbose = TRUE)
|
||||||
|
|
||||||
|
rm(in_filename_mean_stability, in_filename_pdb)
|
||||||
|
|
||||||
|
# assign separately for duet and ligand
|
||||||
|
my_pdb_duet = my_pdb
|
||||||
|
my_pdb_lig = my_pdb
|
||||||
|
|
||||||
|
#=========================================================
|
||||||
|
# Replacing B factor with mean stability scores
|
||||||
|
# within the respective dfs
|
||||||
|
#==========================================================
|
||||||
|
# extract atom list into a variable
|
||||||
|
# since in the list this corresponds to data frame, variable will be a df
|
||||||
|
#df_duet = my_pdb_duet[[1]]
|
||||||
|
df_duet= my_pdb_duet[['atom']]
|
||||||
|
df_lig = my_pdb_lig[['atom']]
|
||||||
|
|
||||||
|
# make a copy: required for downstream sanity checks
|
||||||
|
d2_duet = df_duet
|
||||||
|
d2_lig = df_lig
|
||||||
|
|
||||||
|
# sanity checks: B factor
|
||||||
|
max(df_duet$b); min(df_duet$b)
|
||||||
|
max(df_lig$b); min(df_lig$b)
|
||||||
|
|
||||||
|
#*******************************************
|
||||||
|
# histograms and density plots for inspection
|
||||||
|
# 1: original B-factors
|
||||||
|
# 2: original mean stability values
|
||||||
|
# 3: replaced B-factors with mean stability values
|
||||||
|
#*********************************************
|
||||||
|
# Set the margin on all sides
|
||||||
|
par(oma = c(3,2,3,0)
|
||||||
|
, mar = c(1,3,5,2)
|
||||||
|
#, mfrow = c(3,2)
|
||||||
|
, mfrow = c(3,4))
|
||||||
|
|
||||||
|
#=============
|
||||||
|
# Row 1 plots: original B-factors
|
||||||
|
# duet and affinity
|
||||||
|
#=============
|
||||||
|
hist(df_duet$b
|
||||||
|
, xlab = ""
|
||||||
|
, main = "Bfactor stability")
|
||||||
|
|
||||||
|
plot(density(df_duet$b)
|
||||||
|
, xlab = ""
|
||||||
|
, main = "Bfactor stability")
|
||||||
|
|
||||||
|
|
||||||
|
hist(df_lig$b
|
||||||
|
, xlab = ""
|
||||||
|
, main = "Bfactor affinity")
|
||||||
|
|
||||||
|
plot(density(df_lig$b)
|
||||||
|
, xlab = ""
|
||||||
|
, main = "Bfactor affinity")
|
||||||
|
|
||||||
|
#=============
|
||||||
|
# Row 2 plots: original mean stability values
|
||||||
|
# duet and affinity
|
||||||
|
#=============
|
||||||
|
|
||||||
|
#hist(my_df$averaged_duet
|
||||||
|
hist(my_df$avg_ens_stability_scaled
|
||||||
|
, xlab = ""
|
||||||
|
, main = "mean stability values")
|
||||||
|
|
||||||
|
#plot(density(my_df$averaged_duet)
|
||||||
|
plot(density(my_df$avg_ens_stability_scaled)
|
||||||
|
, xlab = ""
|
||||||
|
, main = "mean stability values")
|
||||||
|
|
||||||
|
#hist(my_df$averaged_affinity
|
||||||
|
hist(my_df$avg_ens_affinity_scaled
|
||||||
|
, xlab = ""
|
||||||
|
, main = "mean affinity values")
|
||||||
|
|
||||||
|
#plot(density(my_df$averaged_affinity)
|
||||||
|
plot(density(my_df$avg_ens_affinity_scaled)
|
||||||
|
, xlab = ""
|
||||||
|
, main = "mean affinity values")
|
||||||
|
|
||||||
|
#==============
|
||||||
|
# Row 3 plots: replaced B-factors with mean stability values
|
||||||
|
# After actual replacement in the b factor column
|
||||||
|
#===============
|
||||||
|
################################################################
|
||||||
|
#=========
|
||||||
|
# step 0_P1: DONT RUN once you have double checked the matched output
|
||||||
|
#=========
|
||||||
|
# sanity check: match and assign to a separate column to double check
|
||||||
|
# colnames(my_df)
|
||||||
|
# df_duet$duet_scaled = my_df$averge_duet_scaled[match(df_duet$resno, my_df$position)]
|
||||||
|
|
||||||
|
#=========
|
||||||
|
# step 1_P1
|
||||||
|
#=========
|
||||||
|
# Be brave and replace in place now (don"t run sanity check)
|
||||||
|
# this makes all the B-factor values in the non-matched positions as NA
|
||||||
|
|
||||||
|
#df_duet$b = my_df$averaged_duet_scaled[match(df_duet$resno, my_df$position)]
|
||||||
|
#df_lig$b = my_df$averaged_affinity_scaled[match(df_lig$resno, my_df$position)]
|
||||||
|
|
||||||
|
df_duet$b = my_df$avg_ens_stability_scaled[match(df_duet$resno, my_df$position)]
|
||||||
|
df_lig$b = my_df$avg_ens_affinity_scaled[match(df_lig$resno, my_df$position)]
|
||||||
|
|
||||||
|
#=========
|
||||||
|
# step 2_P1
|
||||||
|
#=========
|
||||||
|
# count NA in Bfactor
|
||||||
|
b_na_duet = sum(is.na(df_duet$b)) ; b_na_duet
|
||||||
|
b_na_lig = sum(is.na(df_lig$b)) ; b_na_lig
|
||||||
|
|
||||||
|
# count number of 0"s in Bactor
|
||||||
|
sum(df_duet$b == 0)
|
||||||
|
sum(df_lig$b == 0)
|
||||||
|
|
||||||
|
# replace all NA in b factor with 0
|
||||||
|
na_rep = 2
|
||||||
|
df_duet$b[is.na(df_duet$b)] = na_rep
|
||||||
|
df_lig$b[is.na(df_lig$b)] = na_rep
|
||||||
|
|
||||||
|
# # sanity check: should be 0 and True
|
||||||
|
# # duet and lig
|
||||||
|
# if ( (sum(df_duet$b == na_rep) == b_na_duet) && (sum(df_lig$b == na_rep) == b_na_lig) ) {
|
||||||
|
# print ("PASS: NA's replaced with 0s successfully in df_duet and df_lig")
|
||||||
|
# } else {
|
||||||
|
# print("FAIL: NA replacement in df_duet NOT successful")
|
||||||
|
# quit()
|
||||||
|
# }
|
||||||
|
#
|
||||||
|
# max(df_duet$b); min(df_duet$b)
|
||||||
|
#
|
||||||
|
# # sanity checks: should be True
|
||||||
|
# if( (max(df_duet$b) == max(my_df$avg_ens_stability_scaled)) & (min(df_duet$b) == min(my_df$avg_ens_stability_scaled)) ){
|
||||||
|
# print("PASS: B-factors replaced correctly in df_duet")
|
||||||
|
# } else {
|
||||||
|
# print ("FAIL: To replace B-factors in df_duet")
|
||||||
|
# quit()
|
||||||
|
# }
|
||||||
|
|
||||||
|
# if( (max(df_lig$b) == max(my_df$avg_ens_affinity_scaled)) & (min(df_lig$b) == min(my_df$avg_ens_affinity_scaled)) ){
|
||||||
|
# print("PASS: B-factors replaced correctly in df_lig")
|
||||||
|
# } else {
|
||||||
|
# print ("FAIL: To replace B-factors in df_lig")
|
||||||
|
# quit()
|
||||||
|
# }
|
||||||
|
|
||||||
|
#=========
|
||||||
|
# step 3_P1
|
||||||
|
#=========
|
||||||
|
# sanity check: dim should be same before reassignment
|
||||||
|
if ( (dim(df_duet)[1] == dim(d2_duet)[1]) & (dim(df_lig)[1] == dim(d2_lig)[1]) &
|
||||||
|
(dim(df_duet)[2] == dim(d2_duet)[2]) & (dim(df_lig)[2] == dim(d2_lig)[2])
|
||||||
|
){
|
||||||
|
print("PASS: Dims of both dfs as expected")
|
||||||
|
} else {
|
||||||
|
print ("FAIL: Dims mismatch")
|
||||||
|
quit()}
|
||||||
|
|
||||||
|
#=========
|
||||||
|
# step 4_P1:
|
||||||
|
# VERY important
|
||||||
|
#=========
|
||||||
|
# assign it back to the pdb file
|
||||||
|
my_pdb_duet[['atom']] = df_duet
|
||||||
|
max(df_duet$b); min(df_duet$b)
|
||||||
|
table(df_duet$b)
|
||||||
|
sum(is.na(df_duet$b))
|
||||||
|
|
||||||
|
my_pdb_lig[['atom']] = df_lig
|
||||||
|
max(df_lig$b); min(df_lig$b)
|
||||||
|
|
||||||
|
#=========
|
||||||
|
# step 5_P1
|
||||||
|
#=========
|
||||||
|
cat(paste0("output file duet mean stability pdb:", outfile_duet_mspdb))
|
||||||
|
write.pdb(my_pdb_duet, outfile_duet_mspdb)
|
||||||
|
|
||||||
|
cat(paste0("output file ligand mean stability pdb:", outfile_lig_mspdb))
|
||||||
|
write.pdb(my_pdb_lig, outfile_lig_mspdb)
|
||||||
|
|
||||||
|
#============================
|
||||||
|
# Add the 3rd histogram and density plots for comparisons
|
||||||
|
#============================
|
||||||
|
# Plots continued...
|
||||||
|
# Row 3 plots: hist and density of replaced B-factors with stability values
|
||||||
|
hist(df_duet$b
|
||||||
|
, xlab = ""
|
||||||
|
, main = "repalcedB duet")
|
||||||
|
|
||||||
|
plot(density(df_duet$b)
|
||||||
|
, xlab = ""
|
||||||
|
, main = "replacedB duet")
|
||||||
|
|
||||||
|
|
||||||
|
hist(df_lig$b
|
||||||
|
, xlab = ""
|
||||||
|
, main = "repalcedB affinity")
|
||||||
|
|
||||||
|
plot(density(df_lig$b)
|
||||||
|
, xlab = ""
|
||||||
|
, main = "replacedB affinity")
|
||||||
|
|
||||||
|
# graph titles
|
||||||
|
mtext(text = "Frequency"
|
||||||
|
, side = 2
|
||||||
|
, line = 0
|
||||||
|
, outer = TRUE)
|
||||||
|
|
||||||
|
mtext(text = paste0(tolower(gene), ": Stability Distribution")
|
||||||
|
, side = 3
|
||||||
|
, line = 0
|
||||||
|
, outer = TRUE)
|
||||||
|
#============================================
|
||||||
|
|
||||||
|
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
||||||
|
# NOTE: This replaced B-factor distribution has the same
|
||||||
|
# x-axis as the PredAff normalised values, but the distribution
|
||||||
|
# is affected since 0 is overinflated/or hs an additional blip because
|
||||||
|
# of the positions not associated with resistance. This is because all the positions
|
||||||
|
# where there are no SNPs have been assigned 0???
|
||||||
|
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
||||||
|
|
||||||
|
|
||||||
Loading…
Add table
Add a link
Reference in a new issue