1 files changed, 92 insertions, 0 deletions
diff --git a/scripts/pa-table.rb b/scripts/pa-table.rb
new file mode 100755
index 0000000..559f99f
--- /dev/null
+++ b/scripts/pa-table.rb
@@ -0,0 +1,92 @@
+#!/usr/bin/env ruby
+
+puts '
+%\documentclass{article}
+%\usepackage{color, colortbl, a4wide}
+%\usepackage{longtable}
+%\begin{document}
+\pagestyle{empty}
+\definecolor{red}{rgb}{1,0,0}
+\definecolor{lightred}{rgb}{0.5,0,0}
+\definecolor{green}{rgb}{0,1,0}
+\definecolor{lightgreen}{rgb}{0,0.5,0}
+\definecolor{grey}{rgb}{0.5,0.5,0.5}
+\tiny
+\begin{longtable}{rcccccc}
+%\begin{tabular}{cccccc}
+ & & \multicolumn{2}{c}{lazar} & \multicolumn{3}{c}{R} \\\\
+'
+#header = ["ID","measured","lazar"]
+header = ["ID","Measured","MP2D","PaDEL"]
+tab = []
+=begin
+File.read("pyrrolizidine-alkaloids/180920_PA_complete_SMILES.csv").each_line do |l|
+  unless l.match("SMILES")
+    #tab << '\verb '+l.chomp.split(";")[2].sub('1: ','')#+'}'
+    tab << l.chomp.split(";")[0]
+  end
+end
+i = 0
+=end
+File.read("pyrrolizidine-alkaloids/lazar/pa-mp2d-predictions.csv").each_line do |l|
+  unless l.match("SMILES")
+    id,smi,exp,mut,p0,p1,max_sim,nn = l.chomp.split(",")
+    row = id
+    if exp == "1"
+      row += ' & \cellcolor{red} '
+    elsif exp == "0"
+      row += ' & \cellcolor{green} '
+    else
+      row += ' & \cellcolor{grey} '
+    end
+    if mut == "1"
+      max_sim.to_f < 0.5 ? row += '& \cellcolor{lightred}  ' : row += '& \cellcolor{red}  '
+    elsif mut == "0"
+      max_sim.to_f < 0.5 ? row += '& \cellcolor{lightgreen}  ' : row += '& \cellcolor{green}  '
+    else #if mut.nil? or mut.empty?
+      row += '& \cellcolor{grey} '
+    end
+    tab << row
+    #i += 1
+  end
+end
+i=0
+File.read("pyrrolizidine-alkaloids/lazar/pa-padel-predictions.csv").each_line do |l|
+  smi,exp,mut,p0,p1,max_sim,nn = l.chomp.split(",")
+  #p mut
+  if mut == "1"
+    max_sim.to_f < 0.5 ? tab[i] += '& \cellcolor{lightred}  ' : tab[i] += '& \cellcolor{red}  '
+  elsif mut == "0"
+    max_sim.to_f < 0.5 ? tab[i] += '& \cellcolor{lightgreen}  ' : tab[i] += '& \cellcolor{green}  '
+  else #if mut.nil? or mut.empty?
+    tab[i] += '& \cellcolor{grey} '
+  end
+  i += 1
+end
+Dir["pyrrolizidine-alkaloids/PA.*.outcome.csv"].each do |r|
+  header << r.sub('pyrrolizidine-alkaloids/PA.','').sub('.outcome.csv','')
+  i = 0
+  File.read(r).each_line do |l|
+    if i > 0
+      items = l.chomp.split(";")
+      items.shift
+      if items.uniq.include? "1"
+        tab[i-1] << ' & \cellcolor{red}'
+      elsif items.uniq.include? "0"
+        tab[i-1] << ' & \cellcolor{green}'
+      end
+    end
+    i += 1
+  end
+end
+#tab.collect!{|t| t + '\cellcolor{grey}  \\\\'}
+puts header.join(" & ")+" \\\\"
+puts '\hline'
+puts '\renewcommand{\arraystretch}{0.075}'
+tab.collect!{|t| t + ''}
+puts tab.join(" \\\\ \n")
+puts '
+%\end{tabular}
+\end{longtable}
+%\end{document}
+'