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authorChristoph Helma <helma@in-silico.ch>2016-10-13 10:47:19 +0200
committerChristoph Helma <helma@in-silico.ch>2016-10-13 10:47:19 +0200
commitc3a7e75cb36908da36d155cad5478800e32aaf5f (patch)
tree16f92f08e8e5eb11c11ce2189217df59201d5237
parent8d325866dd7cacdd04bd2306a9144a5e7300c7c8 (diff)
test_physchem fixed
-rw-r--r--lib/compound.rb1
-rw-r--r--test/compound.rb4
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