diff options
Diffstat (limited to 'lib/descriptor.rb')
| -rw-r--r-- | lib/descriptor.rb | 7 |
1 files changed, 1 insertions, 6 deletions
diff --git a/lib/descriptor.rb b/lib/descriptor.rb index f0492a2..5ae0ef2 100644 --- a/lib/descriptor.rb +++ b/lib/descriptor.rb @@ -71,12 +71,6 @@ module OpenTox @physchem_descriptors = nil @data_entries = Array.new(@compounds.size){Array.new(@smarts.size,false)} @compounds.each_with_index do |compound,c| - # TODO OpenBabel may segfault here - # catch inchi errors in compound.rb - # eg. at line 249 of rat_feature_dataset - # which worked with opentox-client - # (but no smarts_match) - #p "'#{compound.inchi}'" obconversion.read_string(obmol,compound.smiles) @smarts.each_with_index do |smart,s| smarts_pattern.init(smart) @@ -214,6 +208,7 @@ module OpenTox end def self.serialize + @data_entries.collect!{|de| de.collect{|v| v.round(5) unless v.nil?}} case @input_class when "OpenTox::Compound" @data_entries.first |