diff options
Diffstat (limited to 'scripts/kazius2csv.rb')
-rwxr-xr-x | scripts/kazius2csv.rb | 4 |
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 |