From ac54997dccc571471a0cdf62939e2fcbc42e06e2 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Fri, 13 Jan 2012 12:49:09 +0100
Subject: compound added

---
 test/compound.rb | 53 +++++++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 53 insertions(+)
 create mode 100644 test/compound.rb

(limited to 'test/compound.rb')

diff --git a/test/compound.rb b/test/compound.rb
new file mode 100644
index 0000000..35fc514
--- /dev/null
+++ b/test/compound.rb
@@ -0,0 +1,53 @@
+$LOAD_PATH << File.expand_path( File.dirname(__FILE__) + '/../lib' )
+require 'rubygems'
+require 'opentox-ruby-minimal.rb'
+require 'test/unit'
+
+class CompoundTest < Test::Unit::TestCase
+
+  def setup
+    @service_uri = "http://ot-dev.in-silico.ch/compound"
+  end
+
+  def test_compound_from_smiles_0
+    c = OpenTox::Compound.from_smiles @service_uri, "F[B-](F)(F)F.[Na+]"
+    assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.to_inchi
+    assert_equal "[Na+].F[B-](F)(F)F", c.to_smiles # still does not work on 64bit machines
+  end
+
+  def test_compound_from_smiles_1
+    c = OpenTox::Compound.from_smiles @service_uri, "CC(=O)CC(C)C#N"
+    assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.to_inchi
+    assert_equal "CC(CC(=O)C)C#N", c.to_smiles
+  end
+
+  def test_compound_from_name
+    c = OpenTox::Compound.from_name @service_uri, "Benzene"
+    assert_equal "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", c.to_inchi
+    assert_equal "c1ccccc1", c.to_smiles
+  end
+
+  def test_compound_from_smiles_2  
+    c = OpenTox::Compound.from_smiles @service_uri, "N#[N+]C1=CC=CC=C1.F[B-](F)(F)F"
+    assert_equal "InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1", c.to_inchi
+    assert_equal "N#[N+]c1ccccc1.F[B-](F)(F)F", c.to_smiles
+  end
+
+  def test_compound_from_inchi
+    c = OpenTox::Compound.from_inchi @service_uri, "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+    assert_equal "c1ccccc1", c.to_smiles
+  end
+
+  def test_compound_ambit
+    c = OpenTox::Compound.new "http://apps.ideaconsult.net:8080/ambit2/compound/144036"
+    assert_equal "InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3", c.to_inchi
+    assert_equal "CCC=C(CC)[N+](=O)[O-]", c.to_smiles
+  end
+
+=begin
+  def test_match_hits
+    c = OpenTox::Compound.from_smiles @service_uri, "N=C=C1CCC(=F=FO)C1"
+    assert_equal ({"FF"=>2, "CC"=>10, "C"=>6, "C1CCCC1"=>10, "C=C"=>2}), c.match_hits(['CC','F=F','C','C=C','FF','C1CCCC1','OO'])
+  end
+=end
+end
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