diff options
author | Christoph Helma <helma@in-silico.ch> | 2016-10-13 10:47:19 +0200 |
---|---|---|
committer | Christoph Helma <helma@in-silico.ch> | 2016-10-13 10:47:19 +0200 |
commit | c3a7e75cb36908da36d155cad5478800e32aaf5f (patch) | |
tree | 16f92f08e8e5eb11c11ce2189217df59201d5237 | |
parent | 8d325866dd7cacdd04bd2306a9144a5e7300c7c8 (diff) |
test_physchem fixed
-rw-r--r-- | lib/compound.rb | 1 | ||||
-rw-r--r-- | test/compound.rb | 4 |
2 files changed, 1 insertions, 4 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index ca9d5e3..72882d0 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -78,7 +78,6 @@ module OpenTox def calculated_properties types=["PhysChem::OPENBABEL"] descriptors = [] types.each do |t| - p t descriptors += PhysChem.descriptors OpenTox.const_get(t) end # TODO: speedup java descriptors diff --git a/test/compound.rb b/test/compound.rb index 76471ac..d1cfb3d 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -124,9 +124,7 @@ print c.sdf def test_physchem c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C" - p c.calculated_properties assert_equal PhysChem::OPENBABEL.size, c.calculated_properties.size - assert_equal PhysChem::OPENBABEL.size, c.calculated_properties(PhysChem.openbabel_descriptors).size - assert_equal PhysChem::unique_descriptors.size, c.calculated_physchem(PhysChem.unique_descriptors).size + assert_equal PhysChem::OPENBABEL.size, c.calculated_properties(["PhysChem::OPENBABEL"]).size end end |