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authorChristoph Helma <helma@in-silico.ch>2016-06-02 12:22:39 +0200
committerChristoph Helma <helma@in-silico.ch>2016-06-02 12:22:39 +0200
commit85f2308c101b4778508c2d767e08af4cfd671b7b (patch)
treeb8cf95fee2abffad183fe9b5e458baea1aad820e /lib/validation-statistics.rb
parent458a2d753551ea607f2ed5efdd0ac0a02d55d673 (diff)
local pls regression for nanoparticles
Diffstat (limited to 'lib/validation-statistics.rb')
-rw-r--r--lib/validation-statistics.rb6
1 files changed, 5 insertions, 1 deletions
diff --git a/lib/validation-statistics.rb b/lib/validation-statistics.rb
index e42d298..6b252b1 100644
--- a/lib/validation-statistics.rb
+++ b/lib/validation-statistics.rb
@@ -100,6 +100,8 @@ module OpenTox
# TODO: predictions within prediction_interval
self.rmse = 0
self.mae = 0
+ #self.within_prediction_interval = 0
+ #self.outside_prediction_interval = 0
x = []
y = []
predictions.each do |cid,pred|
@@ -109,6 +111,9 @@ module OpenTox
error = pred[:value]-pred[:measurements].median
self.rmse += error**2
self.mae += error.abs
+ #if pred[:prediction_interval]
+ #if pred[:measurements]
+ #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}."
@@ -118,7 +123,6 @@ module OpenTox
R.assign "prediction", y
R.eval "r <- cor(measurement,prediction,use='pairwise')"
self.r_squared = R.eval("r").to_ruby**2
-
self.mae = self.mae/predictions.size
self.rmse = Math.sqrt(self.rmse/predictions.size)
$logger.debug "R^2 #{r_squared}"