1 files changed, 32 insertions, 0 deletions
diff --git a/test/loael-mazzatorta.rb b/test/loael-mazzatorta.rb
new file mode 100644
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+++ b/test/loael-mazzatorta.rb
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+require 'minitest/autorun'
+#require 'toxtree'
+require_relative '../lib/loael-mazzatorta.rb'
+
+class LoaelTest < MiniTest::Test
+
+  def test_loael_single
+    assert_equal 1.84196, LoaelMazzatorta.predict("c1ccccc1NN")["value"].round(5)
+  end
+  def test_loael_batch
+    smiles = []
+    values = []
+    lines = File.open("smiles.csv").readlines
+    lines.shift
+    lines.each do |line|
+      smi,v = line.chomp.split(",")
+      smiles << smi
+      values << v.to_f
+    end
+    predictions = LoaelMazzatorta.predict(smiles)#.collect{|p| p["value"]}
+    predictions.each_with_index do |p,i|
+      if p["value"]
+        assert_equal p["value"].round(5), values[i].round(5)
+      else
+        assert p["warnings"]
+      end
+    end
+  
+  end
+
+end
+