diff options
Diffstat (limited to 'lib/lazar.rb')
-rw-r--r-- | lib/lazar.rb | 11 |
1 files changed, 0 insertions, 11 deletions
diff --git a/lib/lazar.rb b/lib/lazar.rb index 2416569..bd1c7f2 100644 --- a/lib/lazar.rb +++ b/lib/lazar.rb @@ -141,17 +141,6 @@ module OpenTox @training_compounds = @training_dataset.compounds feature_names = @feature_dataset.features.collect{ |f| f[RDF::DC.title] } - # one Cdk descriptor may produce several features, e.g., Cdk.WienerNumbers produces Cdk.WienerNumbers.WPATH and Cdk.WienerNumbers.WPOL - # -> strip suffix and use the feature only once - feature_names = feature_names.collect do |f| - if f=~/Cdk/ and f.count(".")==2 - f[0..(f.rindex(".")-1)] - else - f - end - end - feature_names.uniq! - query_fingerprints = OpenTox::Algorithm::Descriptor.send( @feature_calculation_algorithm, compounds, feature_names )#.collect{|row| row.collect{|val| val ? val.to_f : 0.0 } } compounds.each do |compound| |