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| author | ot5 <ot5@toxcreate3.in-silico.ch> | 2012-04-13 14:56:37 +0200 |
|---|---|---|
| committer | ot5 <ot5@toxcreate3.in-silico.ch> | 2012-04-13 14:56:37 +0200 |
| commit | 35448f7bd136b7f3ce82a784e2c433bdea2b9880 (patch) | |
| tree | 407f0fba3d448b3689c614100bdd9e61d21b9042 | |
| parent | 9ceed9a7598fbc45946f50690aaa6b3ca7993516 (diff) | |
Fix: verbose prediction ds for Substructure.lookupjl
| -rw-r--r-- | lib/model.rb | 35 |
1 files changed, 28 insertions, 7 deletions
diff --git a/lib/model.rb b/lib/model.rb index 8d7e4f6..88023eb 100644 --- a/lib/model.rb +++ b/lib/model.rb @@ -319,6 +319,16 @@ module OpenTox @prediction_dataset.add @compound.uri, feature_uri, true f+=1 end + elsif @feature_calculation_algorithm == "Substructure.lookup" + f = 0 + @compound_features.each do |feature, value| + features[feature] = feature + @prediction_dataset.add_feature(feature, { + RDF.type => [OT.NumericFeature] + }) + @prediction_dataset.add @compound.uri, feature, value + f+=1 + end else @compound_features.each do |feature| features[feature] = feature @@ -342,15 +352,26 @@ module OpenTox else feature_uri = feature end - @prediction_dataset.add neighbor[:compound], feature_uri, true + if @feature_calculation_algorithm == "Substructure.lookup" + @prediction_dataset.add neighbor[:compound], feature_uri, @fingerprints[neighbor[:compound]][feature_uri] + else + @prediction_dataset.add neighbor[:compound], feature_uri, true + end + unless features.has_key? feature features[feature] = feature_uri - @prediction_dataset.add_feature(feature_uri, { - RDF.type => [OT.Substructure], - OT.smarts => feature, - OT.pValue => @p_values[feature], - OT.effect => @effects[feature] - }) + if @feature_calculation_algorithm == "Substructure.lookup" + @prediction_dataset.add_feature(feature_uri, { + RDF.type => [OT.NumericFeature] + }) + else + @prediction_dataset.add_feature(feature_uri, { + RDF.type => [OT.Substructure], + OT.smarts => feature, + OT.pValue => @p_values[feature], + OT.effect => @effects[feature] + }) + end f+=1 end end |