From 6d6be53a110e71d0d56ae5ea9a2675f76f7c84ec Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Thu, 6 Sep 2018 17:24:25 +0200 Subject: adjusted classification similarities, dataset sdf export --- lib/dataset.rb | 13 +++++++++++++ 1 file changed, 13 insertions(+) (limited to 'lib/dataset.rb') 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,...) -- cgit v1.2.3