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-rwxr-xr-xscripts/kazius2csv.rb4
1 files changed, 2 insertions, 2 deletions
diff --git a/scripts/kazius2csv.rb b/scripts/kazius2csv.rb
index ed335b2..52b78c1 100755
--- a/scripts/kazius2csv.rb
+++ b/scripts/kazius2csv.rb
@@ -33,10 +33,10 @@ obconversion = OpenBabel::OBConversion.new
obconversion.set_in_and_out_formats "sdf","can"
obmol = OpenBabel::OBMol.new
-puts "SMILES,Activity"
sdfs.each_with_index do |sdf,i|
+ cas = sdf.split("\n").first.chomp
obconversion.read_string obmol,sdf
s = obconversion.write_string(obmol).split.first
- puts [s,results[i]].join ","
+ puts ["kazius_#{cas}",s,results[i]].join ","
end