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author | Christoph Helma <helma@in-silico.ch> | 2016-03-14 15:25:50 +0100 |
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committer | Christoph Helma <helma@in-silico.ch> | 2016-03-14 15:25:50 +0100 |
commit | 0c5d2e678908a2d4aea43efbedbedc2c0439be30 (patch) | |
tree | 2a056c6edc088a37b7e489de435706af79f324e7 /lib/regression.rb | |
parent | 989f20ae58c3ecb0ce62bc4468c3dab2599637b3 (diff) |
descriptor tests
Diffstat (limited to 'lib/regression.rb')
-rw-r--r-- | lib/regression.rb | 3 |
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 |