diff options
Diffstat (limited to 'scripts/mazzatorta-unique-smiles.rb')
| -rwxr-xr-x | scripts/mazzatorta-unique-smiles.rb | 6 |
1 files changed, 4 insertions, 2 deletions
diff --git a/scripts/mazzatorta-unique-smiles.rb b/scripts/mazzatorta-unique-smiles.rb index 0b6db2a..c4c9275 100755 --- a/scripts/mazzatorta-unique-smiles.rb +++ b/scripts/mazzatorta-unique-smiles.rb @@ -13,5 +13,7 @@ csv_in.each do |line| data << [c.smiles,mmol,"mazzatorta"] #if c end data.sort!{|a,b| a[1] <=> b[1]} -puts ["SMILES","LOAEL","Dataset"].join "," -puts data.collect{|row| row.join ","}.join "\n" +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 |