1 files changed, 21 insertions, 12 deletions
diff --git a/scripts/crossvalidation.rb b/scripts/crossvalidation.rb
index 79aeb83..9657af1 100755
--- a/scripts/crossvalidation.rb
+++ b/scripts/crossvalidation.rb
@@ -1,25 +1,34 @@
-require_relative 'include.rb'
-
+#!/usr/bin/env ruby
+require_relative '../../lazar/lib/lazar'
+include OpenTox
+require 'yaml'
 name = File.basename ARGV[0], ".csv"
-file = File.join DATA,ARGV[0]
+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(training_dataset: 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")
-csv_file = File.join(DATA,ARGV[0].sub(/.csv/,"-cv-#{ARGV[1]}.csv"))
-id_file = File.join(DATA,ARGV[0].sub(/.csv/,"-cv-#{ARGV[1]}.id"))
-cv = RegressionCrossValidation.create model
+csv_file = File.join("data",ARGV[0].sub(/.csv/,"-cv-#{ARGV[1]}.csv"))
+id_file = File.join("data",ARGV[0].sub(/.csv/,"-cv-#{ARGV[1]}.id"))
+cv = Validation::RegressionCrossValidation.create model
 File.open(id_file,"w+"){|f| f.puts cv.id}
-
+#cv = Validation::RegressionCrossValidation.first
+p cv.id
 data = []
-cv.predictions.each do |p|
-  smi = Compound.find(p[0]).smiles
-  data << [smi,p[1].median,p[2],p[3]]
+cv.predictions.each do |cid,p|
+  smi = Compound.find(cid).smiles
+	if p["prediction_interval"]
+		data << [smi,p["value"],p["measurements"].median,p["prediction_interval"][0],p["prediction_interval"][1]]
+	else
+		data << [smi,p["value"],p["measurements"].median,nil,nil]
+  end
 end
 
 data.sort!{|a,b| a[1] <=> b[1]}
 
 CSV.open(csv_file,"w+") do |csv|
-  csv << ["SMILES","LOAEL_measured_median","LOAEL_predicted","Confidence"]
+  csv << ["SMILES","LOAEL_measured_median","LOAEL_predicted","Prediction_interval_low","Prediction_interval_high"]
   data.each{|r| csv << r}
 end
+=begin
+=end