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authorChristoph Helma <helma@in-silico.ch>2015-11-04 17:50:17 +0100
committerChristoph Helma <helma@in-silico.ch>2015-11-04 17:50:17 +0100
commitca2bb0f90335b1f2c4ecc28ee423e85b281ffcf0 (patch)
tree71f823d08e0799b8ebb59713f06f646888135cd7 /test/compound.rb
parent61fda66b5bc86e600b27f9a2c2eaea97603fbb92 (diff)
neighbor search delegated to database backend
Diffstat (limited to 'test/compound.rb')
-rw-r--r--test/compound.rb14
1 files changed, 12 insertions, 2 deletions
diff --git a/test/compound.rb b/test/compound.rb
index 22c152b..ff20c1c 100644
--- a/test/compound.rb
+++ b/test/compound.rb
@@ -162,7 +162,7 @@ print c.sdf
end
def test_fingerprint_db_neighbors
- skip
+ #skip
training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.csv")
[
"CC(=O)CC(C)C#N",
@@ -170,8 +170,18 @@ print c.sdf
"C(=O)CC(C)C#N",
].each do |smi|
c = OpenTox::Compound.from_smiles smi
+ t = Time.now
neighbors = c.db_neighbors(:training_dataset_id => training_dataset.id, :min_sim => 0.2)
- p neighbors
+ p Time.now - t
+ t = Time.now
+ neighbors2 = c.fingerprint_neighbors({:type => "MP2D", :training_dataset_id => training_dataset.id, :min_sim => 0.2})
+ p Time.now - t
+ p neighbors.size
+ p neighbors2.size
+ #p neighbors
+ #p neighbors2
+ #p neighbors2 - neighbors
+ #assert_equal neighbors, neighbors2
end
end
end