From c3a7e75cb36908da36d155cad5478800e32aaf5f Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Thu, 13 Oct 2016 10:47:19 +0200 Subject: test_physchem fixed --- lib/compound.rb | 1 - test/compound.rb | 4 +--- 2 files changed, 1 insertion(+), 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 -- cgit v1.2.3