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author | helma@in-silico.ch <helma@in-silico.ch> | 2018-09-06 17:24:25 +0200 |
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committer | helma@in-silico.ch <helma@in-silico.ch> | 2018-09-06 17:24:25 +0200 |
commit | 6d6be53a110e71d0d56ae5ea9a2675f76f7c84ec (patch) | |
tree | 14b31f061bec2fbb829fe84f675951ea8cda31b2 /lib/dataset.rb | |
parent | 13e7865f386603fb784e62feef2ee2a56c015b45 (diff) |
adjusted classification similarities, dataset sdf export
Diffstat (limited to 'lib/dataset.rb')
-rw-r--r-- | lib/dataset.rb | 13 |
1 files changed, 13 insertions, 0 deletions
diff --git a/lib/dataset.rb b/lib/dataset.rb index 6e7d67f..b32d526 100644 --- a/lib/dataset.rb +++ b/lib/dataset.rb @@ -135,6 +135,19 @@ module OpenTox end end + # Convert dataset to SDF file + # @return [String] + def to_sdf + substances.each do |substance| + puts substance.sdf.sub(/\$\$\$\$\n/,"") + features.each do |f| + puts "> <#{f.name}>" + puts values(substance,f).uniq.join "," + puts "\n$$$$" + end + end + end + # Parsers # Create a dataset from file (csv,sdf,...) |