From bdc6b5b40437896384561d74a510560e9e592364 Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Tue, 9 Oct 2018 18:20:27 +0200 Subject: tentative random forest classification: hangs unpredictably during caret model generation/optimization for some (inorganic?) compounds. --- test/compound.rb | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) (limited to 'test/compound.rb') diff --git a/test/compound.rb b/test/compound.rb index ff8f99b..88e837c 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -2,12 +2,6 @@ require_relative "setup.rb" class CompoundTest < MiniTest::Test - def test_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.chomp - assert_equal "F[B-](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c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel.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_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 @@ -118,4 +112,10 @@ print c.sdf properties = c.calculate_properties(PhysChem.openbabel_descriptors) assert_equal PhysChem::OPENBABEL.size, properties.size end + + def test_openbabel_64bit_bug + 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.chomp + assert_equal "F[B-](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c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel.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 end -- cgit v1.2.3