1 files changed, 42 insertions, 0 deletions
diff --git a/paper/create-training-test-sets.rb b/paper/create-training-test-sets.rb
new file mode 100644
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--- /dev/null
+++ b/paper/create-training-test-sets.rb
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+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