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author | Christoph Helma <helma@in-silico.ch> | 2019-08-19 15:25:26 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2019-08-19 15:25:26 +0200 |
commit | a43af9e1d26d564fdbcf089977908a19299acd5a (patch) | |
tree | e4f67c7cd90746c09a1aa2932e6634cd64c82327 | |
parent | d87996495e118223419a83dc22cbac097253be7e (diff) |
sdf export fixed
-rw-r--r-- | lib/dataset.rb | 17 |
1 files changed, 9 insertions, 8 deletions
diff --git a/lib/dataset.rb b/lib/dataset.rb index 49208ce..7037679 100644 --- a/lib/dataset.rb +++ b/lib/dataset.rb @@ -432,19 +432,20 @@ module OpenTox # Convert dataset to SDF format # @return [String] SDF string def to_sdf + + export_features = merged_features + export_features = transformed_bioactivity_features if export_features.empty? + export_features = bioactivity_features if export_features.empty? + export_feature = export_features.first + sdf = "" compounds.each do |compound| sdf_lines = compound.sdf.sub(/\$\$\$\$\n/,"").split("\n") sdf_lines[0] = compound.smiles sdf += sdf_lines.join("\n") - 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> <#{export_feature.name}>\n" + sdf += values(compound,export_feature).uniq.join "," + sdf += "\n" sdf += "\n$$$$\n" end sdf |