1 files changed, 26 insertions, 0 deletions
diff --git a/scripts/test-validation.rb b/scripts/test-validation.rb
new file mode 100755
index 0000000..0bbcc42
--- /dev/null
+++ b/scripts/test-validation.rb
@@ -0,0 +1,26 @@
+require_relative "include.rb"
+
+test = Dataset.from_csv_file(File.join(DATA,"test.csv"))
+
+file = File.join(DATA,ARGV[0])
+dataset = Dataset.from_csv_file file
+model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression")
+#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression")
+#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average")
+validation = RegressionValidation.create model, dataset, test
+csv_file = file.sub(".csv","-test-predictions.csv")
+id_file = file.sub(".csv","-test-predictions.id")
+File.open(id_file,"w+"){|f| f.puts validation.id}
+name = File.basename(ARGV[0],".csv")
+
+data = []
+validation.predictions.each do |p|
+  data << [Compound.find(p[0]).smiles, p[1].median, p[2], p[3],"#{name}-prediction"]
+end
+
+data.sort!{|a,b| a[1] <=> b[1]}
+
+CSV.open(csv_file,"w+") do |csv|
+  csv << ["SMILES","LOAEL_measured_median","LOAEL_predicted","RMSE","Dataset"]
+  data.each{|r| csv << r}
+end