From f8b6f8d19566d372e47edba7968ce66ff09052c9 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Thu, 26 Apr 2012 16:04:05 +0200 Subject: tests removed, URI.accessible? check temporarily removed --- test/compound.rb | 52 ---------------------------------------------------- 1 file changed, 52 deletions(-) delete mode 100644 test/compound.rb (limited to 'test/compound.rb') diff --git a/test/compound.rb b/test/compound.rb deleted file mode 100644 index da77480..0000000 --- a/test/compound.rb +++ /dev/null @@ -1,52 +0,0 @@ -require 'test/unit' -$LOAD_PATH << File.join(File.dirname(__FILE__),'..','lib') -require File.join File.dirname(__FILE__),'..','lib','opentox-client.rb' - -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 -- cgit v1.2.3