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authorgebele <gebele@in-silico.ch>2017-05-04 09:50:08 +0000
committergebele <gebele@in-silico.ch>2017-05-04 09:50:08 +0000
commit1f95bfdc11de7c4fdc2e9f0313be3506dd6ea9c1 (patch)
tree2467ce4395dfd849193f5cf4d0c60ccdb05787c4
parent324e502a3a8415512336b93fa4faf591d7904ad8 (diff)
ensure warnings for validation statistics
-rw-r--r--lib/crossvalidation.rb1
-rw-r--r--lib/validation-statistics.rb8
2 files changed, 7 insertions, 2 deletions
diff --git a/lib/crossvalidation.rb b/lib/crossvalidation.rb
index 75c5db5..06a1e2a 100644
--- a/lib/crossvalidation.rb
+++ b/lib/crossvalidation.rb
@@ -90,6 +90,7 @@ module OpenTox
field :within_prediction_interval, type: Integer, default:0
field :out_of_prediction_interval, type: Integer, default:0
field :correlation_plot_id, type: BSON::ObjectId
+ field :warnings, type: Array
end
# Independent repeated crossvalidations
diff --git a/lib/validation-statistics.rb b/lib/validation-statistics.rb
index 2d522ae..69e7992 100644
--- a/lib/validation-statistics.rb
+++ b/lib/validation-statistics.rb
@@ -111,6 +111,7 @@ module OpenTox
# Get statistics
# @return [Hash]
def statistics
+ self.warnings = []
self.rmse = 0
self.mae = 0
self.within_prediction_interval = 0
@@ -132,8 +133,10 @@ module OpenTox
end
end
else
- warnings << "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{model.training_dataset_id}."
- $logger.debug "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{model.training_dataset_id}."
+ trd_id = model.training_dataset_id
+ smiles = Compound.find(cid).smiles
+ self.warnings << "No training activities for #{smiles} in training dataset #{trd_id}."
+ $logger.debug "No training activities for #{smiles} in training dataset #{trd_id}."
end
end
R.assign "measurement", x
@@ -146,6 +149,7 @@ module OpenTox
$logger.debug "RMSE #{rmse}"
$logger.debug "MAE #{mae}"
$logger.debug "#{percent_within_prediction_interval.round(2)}% of measurements within prediction interval"
+ $logger.debug "#{warnings}"
save
{
:mae => mae,