From e1eeac0711af6a5e6139610d3ab4dc100beb0fa6 Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Wed, 10 Oct 2018 16:21:47 +0200 Subject: compound name resolution from pubchem, chembl disabled --- test/compound.rb | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) (limited to 'test/compound.rb') diff --git a/test/compound.rb b/test/compound.rb index 88e837c..69ad21e 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -15,6 +15,7 @@ class CompoundTest < MiniTest::Test 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 + assert c.names.include? "benzene" end def test_compound_from_inchi @@ -31,7 +32,6 @@ class CompoundTest < MiniTest::Test def test_sdf_export c = OpenTox::Compound.from_smiles "CC=O" -print c.sdf assert_match /7 6 0 0 0 0 0 0 0 0999 V2000/, c.sdf end @@ -54,8 +54,9 @@ print c.sdf end def test_chemblid + skip "currently not needed, temporarily disabled" c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" - assert_equal "CHEMBL1531487", c.chemblid + assert_equal "CHEMBL277500", c.chemblid c = OpenTox::Compound.from_smiles "OC[C@](c1onc(n1)c1ncn2c1CN(C)C(=O)c1c2cccc1Cl)(O)C" assert_equal "CHEMBL145418", c.chemblid end -- cgit v1.2.3