1 files changed, 31 insertions, 0 deletions
diff --git a/scripts/functional-groups.rb b/scripts/functional-groups.rb
new file mode 100755
index 0000000..9da2a18
--- /dev/null
+++ b/scripts/functional-groups.rb
@@ -0,0 +1,31 @@
+require_relative '../../lazar/lib/lazar'
+include OpenTox
+old = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","LOAEL_mg_corrected_smiles_mmol.csv")
+new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","swissRat_chron_LOAEL_mmol.csv")
+
+functional_groups = {}
+#functional_groups[:old] = {}
+#functional_groups[:new] = {}
+table = []
+#File.open("functional-groups.csv","w+") do |file|
+  File.open("functional-groups.txt").each_line do |line|
+    name, smarts = line.chomp.split ": "
+    if smarts
+      smarts_feature = Smarts.from_smarts smarts
+      oldcount = 0
+      old.compounds.each do |c|
+        oldcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i
+      end
+      newcount = 0
+      new.compounds.each do |c|
+        newcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i
+      end
+      puts "#{name}, #{oldcount}, #{newcount}" if oldcount > 0 and newcount > 0
+    else
+      p name, smarts
+    end
+      #table << [name, oldcount, newcount]
+  end
+#end
+#print table.to_csv
+#old_fp = old.compounds.collect{|c| c.fingerprint("FP4")}