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| author | Christoph Helma <helma@in-silico.ch> | 2015-10-08 10:32:31 +0200 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2015-10-08 10:32:31 +0200 |
| commit | 6bde559981fa11ffd265af708956f9d4ee6c9a89 (patch) | |
| tree | 0fdeff56c476bb2eb0e6a2af895a1e9306645904 /test/compound.rb | |
| parent | c974ddec27b8e505a8dc22a7c99f2e4b8682aa48 (diff) | |
crossvalidation plots, original classification confidence
Diffstat (limited to 'test/compound.rb')
| -rw-r--r-- | test/compound.rb | 13 |
1 files changed, 13 insertions, 0 deletions
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 |