diff options
| -rw-r--r-- | lib/dataset.rb | 4 |
1 files changed, 3 insertions, 1 deletions
diff --git a/lib/dataset.rb b/lib/dataset.rb index b32d526..4e504de 100644 --- a/lib/dataset.rb +++ b/lib/dataset.rb @@ -139,7 +139,9 @@ module OpenTox # @return [String] def to_sdf substances.each do |substance| - puts substance.sdf.sub(/\$\$\$\$\n/,"") + sdf_lines = substance.sdf.sub(/\$\$\$\$\n/,"").split("\n") + sdf_lines[0] = substance.smiles + puts sdf_lines.join("\n") features.each do |f| puts "> <#{f.name}>" puts values(substance,f).uniq.join "," |