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authorChristoph Helma <helma@in-silico.ch>2017-08-22 19:41:21 +0200
committerChristoph Helma <helma@in-silico.ch>2017-08-22 19:41:21 +0200
commitd63b4729dc3af22c40e40b06d768ec24f8cdda4b (patch)
tree0a6923f7011d9e42f8d753181077e87a1f90fe30 /test
initial commit
Diffstat (limited to 'test')
-rw-r--r--test/toxtree.rb20
1 files changed, 20 insertions, 0 deletions
diff --git a/test/toxtree.rb b/test/toxtree.rb
new file mode 100644
index 0000000..9f67967
--- /dev/null
+++ b/test/toxtree.rb
@@ -0,0 +1,20 @@
+require 'json'
+require 'minitest/autorun'
+require_relative '../lib/toxtree.rb'
+
+class ToxtreeTest < MiniTest::Test
+ def test_cramer
+ skip
+ assert_equal Toxtree.predict("c1ccccc1NN"), {:smiles=>"c1ccccc1NN", :prediction=>"High (Class III)", :rule=>"Cramer rules"}
+ end
+ def test_all_rules
+ smiles = ["c1ccccc1NN","c1ccccc1N","CCC(CC)CC#N"]
+ Toxtree::RULES.each do |name,rule|
+ puts JSON.pretty_generate(Toxtree.predict(smiles,name))
+ end
+ end
+ def test_urls
+ skip
+ end
+end
+