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authorhelma@in-silico.ch <helma@in-silico.ch>2018-09-17 16:54:23 +0200
committerhelma@in-silico.ch <helma@in-silico.ch>2018-09-17 16:54:23 +0200
commitea0864ae89d57839177c850e3b473f0aa5987474 (patch)
tree5f2d10537b7d55c48f2517b8e1cf879437018a55
parent6d6be53a110e71d0d56ae5ea9a2675f76f7c84ec (diff)
smiles as identifier for sdf export
-rw-r--r--lib/dataset.rb4
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 ","