diff options
Diffstat (limited to 'scripts/mazzatorta-unique-smiles.rb')
| -rwxr-xr-x | scripts/mazzatorta-unique-smiles.rb | 2 |
1 files changed, 1 insertions, 1 deletions
diff --git a/scripts/mazzatorta-unique-smiles.rb b/scripts/mazzatorta-unique-smiles.rb index c4c9275..306c107 100755 --- a/scripts/mazzatorta-unique-smiles.rb +++ b/scripts/mazzatorta-unique-smiles.rb @@ -13,7 +13,7 @@ csv_in.each do |line| data << [c.smiles,mmol,"mazzatorta"] #if c end data.sort!{|a,b| a[1] <=> b[1]} -File.open(File.join("data","mazzatorta.csv","w+")) do |f| +File.open(File.join("data","mazzatorta.csv"),"w+") do |f| f.puts ["SMILES","LOAEL","Dataset"].join "," f.puts data.collect{|row| row.join ","}.join "\n" end |