Fixed read-in of smiles for fminer

2 files changed, 3 insertions, 3 deletions

diff --git a/lib/algorithm.rb b/lib/algorithm.rb
index 54bb371..f27baa5 100644
--- a/lib/algorithm.rb
+++ b/lib/algorithm.rb
@@ -96,7 +96,7 @@ module OpenTox
         @training_dataset.compounds.each do |compound|
           entry=@training_dataset.data_entries[compound]
           begin
-            smiles = OpenTox::Compound.smiles(compound.to_s)
+            smiles = OpenTox::Compound.new(compound).to_smiles
           rescue
             LOGGER.warn "No resource for #{compound.to_s}"
             next
diff --git a/lib/utils.rb b/lib/utils.rb
index f6f8a4a..e04199d 100644
--- a/lib/utils.rb
+++ b/lib/utils.rb
@@ -467,8 +467,8 @@ module OpenTox
     end
 
 
-    # Effect calculation for classification
-    # @param [Array] Array of occurrences per class in the form of Enumerables.
+    # Effect calculation for classification. It is assumed that the elements of the arrays match each other pairwise
+    # @param [Array] Array of occurrences per class (in the form of Enumerables).
     # @param [Array] Array of database instance counts per class.
     def self.effect(occurrences, db_instances)
       max=0