diff options
Diffstat (limited to 'lib/dataset.rb')
| -rw-r--r-- | lib/dataset.rb | 19 |
1 files changed, 11 insertions, 8 deletions
diff --git a/lib/dataset.rb b/lib/dataset.rb index 42733e4..b09d7bf 100644 --- a/lib/dataset.rb +++ b/lib/dataset.rb @@ -199,7 +199,6 @@ module OpenTox end dataset.parse_table table end - dataset.save dataset end @@ -290,7 +289,7 @@ module OpenTox all_substances = [] table.each_with_index do |vals,i| - original_id.name.match(/LineID$/) ? original_id_value = i+1 : original_id_value = vals.shift.strip + original_id.name.match(/LineID$/) ? original_id_value = i+1 : original_id_value = vals.shift.to_s.strip identifier = vals.shift.strip begin case compound_format @@ -368,13 +367,17 @@ module OpenTox # @return [String] SDF string def to_sdf sdf = "" - substances.each do |substance| - sdf_lines = substance.sdf.sub(/\$\$\$\$\n/,"").split("\n") - sdf_lines[0] = substance.smiles + compounds.each do |compound| + sdf_lines = compound.sdf.sub(/\$\$\$\$\n/,"").split("\n") + sdf_lines[0] = compound.smiles sdf += sdf_lines.join("\n") - features.each do |f| - sdf += "\n> <#{f.name}>\n" - sdf += values(substance,f).uniq.join "," + bioactivity_features.each do |f| + v = values(compound,f) + unless v.empty? + sdf += "\n> <#{f.name}>\n" + sdf += v.uniq.join "," + sdf += "\n" + end end sdf += "\n$$$$\n" end |