diff options
Diffstat (limited to 'lib/model.rb')
| -rw-r--r-- | lib/model.rb | 7 |
1 files changed, 6 insertions, 1 deletions
diff --git a/lib/model.rb b/lib/model.rb index 0ed70f2..8901a2c 100644 --- a/lib/model.rb +++ b/lib/model.rb @@ -37,7 +37,7 @@ module OpenTox # @return [OpenTox::Model::Lazar] def self.create prediction_feature:nil, training_dataset:, algorithms:{} bad_request_error "Please provide a prediction_feature and/or a training_dataset." unless prediction_feature or training_dataset - prediction_feature = training_dataset.features.first unless prediction_feature + prediction_feature = training_dataset.features.select{|f| f.measured}.first unless prediction_feature # TODO: prediction_feature without training_dataset: use all available data # guess model type @@ -199,6 +199,8 @@ module OpenTox # @return [Hash] def predict_substance substance, threshold = self.algorithms[:similarity][:min] + p substance.smiles + t = Time.now @independent_variables = Marshal.load $gridfs.find_one(_id: self.independent_variables_id).data case algorithms[:similarity][:method] when /tanimoto/ # binary features @@ -284,6 +286,9 @@ module OpenTox else # try again with a lower threshold predict_substance substance, 0.2 end + p prediction + p Time.now - t + prediction end # Predict a substance (compound or nanoparticle), an array of substances or a dataset |