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| author | Christoph Helma <helma@in-silico.ch> | 2020-10-13 11:25:51 +0200 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2020-10-13 11:25:51 +0200 |
| commit | 59509099257225b068a13626d3a42eac2f4244ab (patch) | |
| tree | fd1ad3fbbaa96d5926e1bc2ef8a15146f7660b56 /lib/dataset.rb | |
| parent | 791398c12af4f8290095425dac87e3c852905ab6 (diff) | |
mutagenicity downloads moved, PaDEL metadata
Diffstat (limited to 'lib/dataset.rb')
| -rw-r--r-- | lib/dataset.rb | 24 |
1 files changed, 0 insertions, 24 deletions
diff --git a/lib/dataset.rb b/lib/dataset.rb index 87e7fef..e30f000 100644 --- a/lib/dataset.rb +++ b/lib/dataset.rb @@ -114,30 +114,6 @@ end dataset end - - # 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") - sdf += "\n> <#{export_feature.name}>\n" - sdf += values(compound,export_feature).uniq.join "," - sdf += "\n" - sdf += "\n$$$$\n" - end - sdf - end - - # Merge an array of datasets # @param [Array<OpenTox::Dataset>] datasets Datasets to be merged # @param [Array<OpenTox::Feature>] features Features to be merged (same size as datasets) |