From 6bde559981fa11ffd265af708956f9d4ee6c9a89 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Thu, 8 Oct 2015 10:32:31 +0200 Subject: crossvalidation plots, original classification confidence --- test/compound.rb | 13 +++++++++++++ 1 file changed, 13 insertions(+) (limited to 'test/compound.rb') diff --git a/test/compound.rb b/test/compound.rb index 036f384..24356d3 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -160,4 +160,17 @@ print c.sdf end end end + + def test_fingerprint_db_neighbors + training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.csv") + [ + "CC(=O)CC(C)C#N", + "CC(=O)CC(C)C", + "C(=O)CC(C)C#N", + ].each do |smi| + c = OpenTox::Compound.from_smiles smi + neighbors = c.db_neighbors(:training_dataset_id => training_dataset.id, :min_sim => 0.2) + p neighbors + end + end end -- cgit v1.2.3