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| author | helma@in-silico.ch <helma@in-silico.ch> | 2018-10-10 16:21:47 +0200 |
|---|---|---|
| committer | helma@in-silico.ch <helma@in-silico.ch> | 2018-10-10 16:21:47 +0200 |
| commit | e1eeac0711af6a5e6139610d3ab4dc100beb0fa6 (patch) | |
| tree | 55fa0519949824f4f624203c019fa40598353780 /test/compound.rb | |
| parent | 5d4ab5553e1928e573aa6671ba6a273308b24e21 (diff) | |
compound name resolution from pubchem, chembl disabled
Diffstat (limited to 'test/compound.rb')
| -rw-r--r-- | test/compound.rb | 5 |
1 files changed, 3 insertions, 2 deletions
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 |