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authorrautenberg <rautenberg@in-silico.ch>2014-11-04 17:05:04 +0100
committerrautenberg <rautenberg@in-silico.ch>2014-11-04 17:05:04 +0100
commit589137fc4bd8ddeebaecad5a1e498048fb52046f (patch)
tree46414d97b7ba5c11251ee27510f18b17afc6f151
parentf6b7f7f812b29ccffb34fcf55d4cef7fbd8b2744 (diff)
parent321115e7176648227cfc8c56c995ce4e8721fbfb (diff)
Merge branch 'development' of github.com:opentox/opentox-client into development
-rw-r--r--lib/algorithm.rb5
-rw-r--r--lib/validation.rb12
2 files changed, 17 insertions, 0 deletions
diff --git a/lib/algorithm.rb b/lib/algorithm.rb
index 582a1d1..bd4e54a 100644
--- a/lib/algorithm.rb
+++ b/lib/algorithm.rb
@@ -47,6 +47,11 @@ module OpenTox
Hash[ RestClientWrapper.get(File.join(service_uri, "descriptor", "physchem", "list")).to_s.split("\n").collect{|l| l.split("\t")} ]
end
+ # returns array of "descriptor-values", as CDK descriptors calculate serveral values, e.g., ALOGP produces ALOGP.ALogP, ALOGP.ALogp2, ALOGP.AMR
+ def self.physchem_descriptor_values
+ RestClientWrapper.get(File.join(service_uri, "descriptor", "physchem", "list_values")).to_s.split("\n")
+ end
+
end
class Fminer
diff --git a/lib/validation.rb b/lib/validation.rb
index 997f814..18af2c2 100644
--- a/lib/validation.rb
+++ b/lib/validation.rb
@@ -116,6 +116,18 @@ module OpenTox
table
end
+ # filters the validation-predictions and returns validation-metadata with filtered statistics
+ # @param min_confidence [Float] predictions with confidence < min_confidence are filtered out
+ # @param min_num_predictions [Integer] optional, additional param to min_confidence, the top min_num_predictions are selected, even if confidence to low
+ # @param max_num_predictions [Integer] returns the top max_num_predictions (with the highest confidence), not compatible to min_confidence
+ # return [Hash] metadata
+ def filter_metadata( min_confidence, min_num_predictions=nil, max_num_predictions=nil )
+ conf = min_confidence ? "min_confidence=#{min_confidence}" : nil
+ min = min_num_predictions ? "min_num_predictions=#{min_num_predictions}" : nil
+ max = max_num_predictions ? "max_num_predictions=#{max_num_predictions}" : nil
+ YAML.load(OpenTox::RestClientWrapper.get("#{@uri}?#{[conf,min,max].compact.join("&")}",nil,{:accept => "application/x-yaml"}))
+ end
+
# returns probability-distribution for a given prediction
# it takes all predictions into account that have a confidence value that is >= confidence and that have the same predicted value
# (minimum 12 predictions with the hightest confidence are selected (even if the confidence is lower than the given param)