1 files changed, 0 insertions, 42 deletions
diff --git a/paper/create-training-test-sets.rb b/paper/create-training-test-sets.rb
deleted file mode 100644
index 1079341..0000000
--- a/paper/create-training-test-sets.rb
+++ /dev/null
@@ -1,42 +0,0 @@
-require_relative '../../lazar/lib/lazar'
-include OpenTox
-dirpath = File.join(File.dirname(__FILE__),"..","regression")
-old = CSV.read File.join(dirpath,"LOAEL_mg_corrected_smiles_mmol.csv")
-old.shift
-new = CSV.read File.join(dirpath,"swissRat_chron_LOAEL_mmol.csv")
-new.shift
-p old.size
-p new.size
-# canonical smiles
-old.collect!{|r| [Compound.from_smiles(r.first).smiles, r.last]}
-new.collect!{|r| [Compound.from_smiles(r.first).smiles, r.last]}
-old_compounds = old.collect{|r| r.first}.uniq
-new_compounds = new.collect{|r| r.first}.uniq
-p old_compounds.size
-p new_compounds.size
-common_compounds = (old_compounds & new_compounds).uniq
-p common_compounds.size
-common = []
-# TODO: canonical smiles??
-common_compounds.each do |smi|
-  old_rows = old.select{|r| r.first == smi}
-  new_rows = new.select{|r| r.first == smi}
-  common += old_rows + new_rows
-  old -= old_rows
-  new -= new_rows
-end
-header = ["SMILES","LOAEL"]
-p old.size
-p new.size
-p common.size
-{
-  "mazzatorta-loael-training.csv" => old.uniq,
-  "swiss-loael-training.csv" => new.uniq,
-  "combined-training.csv" => (old+new).uniq,
-  "common-test.csv" => common.uniq,
-}.each do |file,data|
-  CSV.open(File.join(dirpath,file),"w+") do |csv|
-    csv << header
-    data.each{|row| csv << row}
-  end
-end