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require_relative "setup.rb"
begin
puts "Service URI is: #{$compound[:uri]}"
rescue
puts "Configuration Error: $compound[:uri] is not defined in: " + File.join(ENV["HOME"],".opentox","config","test.rb")
exit
end
class CompoundTest < MiniTest::Test
def test_0_compound_from_smiles
c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]"
assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi
assert_equal "[B-](F)(F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2
end
def test_1_compound_from_smiles
c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.inchi
assert_equal "CC(CC(=O)C)C#N", c.smiles
end
def test_2_compound_from_smiles
c = OpenTox::Compound.from_smiles "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.inchi
assert_equal "c1ccc(cc1)[N+]#N.[B-](F)(F)(F)F", c.smiles
end
def test_compound_from_name
c = OpenTox::Compound.from_name "Benzene"
assert_equal "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", c.inchi
assert_equal "c1ccccc1", c.smiles
end
def test_compound_from_inchi
c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
assert_equal "c1ccccc1", c.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.inchi
assert_equal "CCC=C(CC)[N+](=O)[O-]", c.smiles
end
def test_compound_image
c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
puts c.uri
testbild = "/tmp/testbild.png"
f = File.open(testbild, "w")
f.puts c.png
f.close
assert_match "image/png", `file -b --mime-type /tmp/testbild.png`
File.unlink(testbild)
#assert_match /^\x89PNG/, c.png #32bit only?
end
=begin
# OpenBabel segfaults randomly during inchikey calculation
def test_inchikey
c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
assert_equal "UHOVQNZJYSORNB-UHFFFAOYSA-N", c.inchikey
end
=end
def test_cid
c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
assert_equal "241", c.cid
end
def test_chemblid
c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
assert_equal "CHEMBL277500", c.chemblid
end
end
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