1 files changed, 54 insertions, 0 deletions
diff --git a/nch/02_decode_inchi.rb b/nch/02_decode_inchi.rb
new file mode 100755
index 0000000..f04f8c3
--- /dev/null
+++ b/nch/02_decode_inchi.rb
@@ -0,0 +1,54 @@
+#!/usr/bin/env ruby
+
+require "csv"
+require "uri"
+
+require "./config.rb"
+
+DATA.each do |d|
+  $stderr.puts "\ndataset name #{d}"
+
+  @inchis = []
+  
+  ["orig-features","endpoint","complete","test"].each do |mode|
+
+    next unless File.exist?("data/01/#{d}_#{mode}_enc.csv")
+
+#    csv_string = CSV.generate({:force_quotes=>true}) do |csv|
+    csv_string = CSV.generate() do |csv|
+
+      first = true
+      skip_lipinksi = false
+      CSV.foreach("data/01/#{d}_#{mode}_enc.csv") do |row|
+        if (first)
+          first = false
+          if row[-1]=="LipinksiFailures"
+            $stderr.puts "Skipping col LipinksiFailures from #{mode}"
+            skip_lipinksi=true
+          end
+          if row[-1]=="LOAEL_log_mmol_kg_bw_day"
+            $stderr.puts "rename mmol to mol (LOAEL_log_mmol_kg_bw_day to LOAEL_log_mol_kg_bw_day)"
+            row[-1] = "LOAEL_log_mol_kg_bw_day"
+          end
+          raise row.inspect unless row[0]=="SMILES"
+          csv << ["InChI"]+row[1..(skip_lipinksi ? -2 : -1)]
+        else
+          inchi = URI.unescape(row[0])
+          csv << [inchi]+row[1..(skip_lipinksi ? -2 : -1)]
+        end
+      end
+    end
+
+    header = csv_string.split("\n")[0]
+    content = csv_string.split("\n")[1..-1]
+    content.sort!
+    csv_string = header+"\n"+content.join("\n")
+
+#    dest = (mode=="features" ? "orig-features-quotes" : mode)
+#    dest = (mode=="features" ? "orig-features" : mode)
+    File.open("data/02/#{d}_#{mode}.csv","w").puts csv_string
+    $stderr.puts "written to data/02/#{d}_#{mode}.csv"
+  end
+
+end
+