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Diffstat (limited to 'lib/crossvalidation.rb')
| -rw-r--r-- | lib/crossvalidation.rb | 4 |
1 files changed, 1 insertions, 3 deletions
diff --git a/lib/crossvalidation.rb b/lib/crossvalidation.rb index e1f956b..8e0c5b9 100644 --- a/lib/crossvalidation.rb +++ b/lib/crossvalidation.rb @@ -133,14 +133,12 @@ module OpenTox neighbors = compound.send(model.neighbor_algorithm,model.neighbor_algorithm_parameters) neighbors.collect! do |n| neighbor = Compound.find(n[0]) - { :smiles => neighbor.smiles, :similarity => n[1], :measurements => neighbor.toxicities[prediction_feature.id.to_s]} + { :smiles => neighbor.smiles, :similarity => n[1], :measurements => neighbor.toxicities[prediction_feature.id.to_s][training_dataset.id.to_s]} end { :smiles => compound.smiles, - #:fingerprint => compound.fp4.collect{|id| Smarts.find(id).name}, :measured => p[1], :predicted => p[2], - #:relative_error => (Math.log10(p[1])-Math.log10(p[2])).abs/Math.log10(p[1]).to_f.abs, :error => (p[1]-p[2]).abs, :relative_error => (p[1]-p[2]).abs/p[1], :confidence => p[3], |