1 files changed, 30 insertions, 0 deletions
diff --git a/scripts/functional-groups4R.rb b/scripts/functional-groups4R.rb
new file mode 100755
index 0000000..0b14b7a
--- /dev/null
+++ b/scripts/functional-groups4R.rb
@@ -0,0 +1,30 @@
+require 'csv'
+csv = []
+exclude = [
+  %{Acetal},
+  "Anion",
+  %r{_bond},
+  %{_carbon},
+  "Charged",
+  %{Hetero_},
+  %{_rings},
+  "Kation",
+  %{NOS},
+  "Salt",
+  "Spiro",
+  %{Sugar}
+]
+CSV.foreach("data/functional-groups.csv") do |row|
+  keep = true
+  exclude.each do |patt|
+    keep = false if row[0].match(patt)
+  end
+  if keep and [row[1].to_i,row[2].to_i].max >= 25
+    csv << [row[0].gsub('_',' '),row[1].to_i,"Mazzatorta"]
+    csv << [row[0].gsub('_',' '),row[2].to_i,"Swiss Federal Office"]
+  else
+    p row
+  end
+end
+
+File.open("data/functional-groups-reduced4R.csv","w+"){|f| f.puts csv.collect{|r| r.join ", "}.join("\n")}