1 files changed, 45 insertions, 0 deletions
diff --git a/nch/04_get_feature_names.rb b/nch/04_get_feature_names.rb
new file mode 100755
index 0000000..b22f68b
--- /dev/null
+++ b/nch/04_get_feature_names.rb
@@ -0,0 +1,45 @@
+#!/usr/bin/env ruby
+
+require "csv"
+require "uri"
+
+require "./config.rb"
+
+require "bundler"
+Bundler.require
+
+feature_names = OpenTox::RestClientWrapper.get("http://localhost:8081/algorithm/descriptor/physchem/list_values").split("\n")
+puts "derived #{feature_names.size} features from algorithm service"
+
+DATA.each do |d|
+  $stderr.puts "\ndataset name #{d}"
+
+  next if d=="LOAEL-mg"
+  
+  orig_features = nil
+  CSV.foreach("data/02/#{d}_orig-features.csv") do |row|
+    raise "first column is not InChI: #{row}" unless row[0]=="InChI"
+    orig_features = row[1..-1]
+    break
+  end
+  #puts orig_features.inspect
+  #puts "->"
+
+  matches = []
+  orig_features.each do |f|
+    m = []
+    feature_names.each do |n|
+      m << n if n=~/#{f}$/
+    end
+    raise "could not match #{f}: #{m.inspect}" unless m.size==1
+    matches += m
+  end
+  #matches.sort!
+  # puts matches.inspect
+  #  puts ""
+
+  File.open("data/04/#{d}.feature_names","w").puts matches.join(",")
+  $stderr.puts "written #{matches.size} features to data/04/#{d}.feature_names"
+end
+
+