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authorChristoph Helma <helma@in-silico.ch>2016-03-14 15:25:50 +0100
committerChristoph Helma <helma@in-silico.ch>2016-03-14 15:25:50 +0100
commit0c5d2e678908a2d4aea43efbedbedc2c0439be30 (patch)
tree2a056c6edc088a37b7e489de435706af79f324e7 /lib/regression.rb
parent989f20ae58c3ecb0ce62bc4468c3dab2599637b3 (diff)
descriptor tests
Diffstat (limited to 'lib/regression.rb')
-rw-r--r--lib/regression.rb3
1 files changed, 1 insertions, 2 deletions
diff --git a/lib/regression.rb b/lib/regression.rb
index 2bf8915..e0b109e 100644
--- a/lib/regression.rb
+++ b/lib/regression.rb
@@ -23,7 +23,6 @@ module OpenTox
end
# TODO explicit neighbors, also for physchem
- #def self.local_fingerprint_regression compound, params, method="pls", method_params="ncomp = 4"
def self.local_fingerprint_regression compound, params, method='pls'#, method_params="sigma=0.05"
neighbors = params[:neighbors]
return {:value => nil, :confidence => nil, :warning => "No similar compounds in the training data"} unless neighbors.size > 0
@@ -129,7 +128,7 @@ module OpenTox
R.assign "features", training_features
R.eval "names(data) <- append(c('activities'),features)" #
begin
- R.eval "model <- train(activities ~ ., data = data, method = '#{method}')"#, #{params}"
+ R.eval "model <- train(activities ~ ., data = data, method = '#{method}')"
rescue
return nil
end