diff options
Diffstat (limited to 'mg2mmol.rb')
-rw-r--r-- | mg2mmol.rb | 17 |
1 files changed, 0 insertions, 17 deletions
diff --git a/mg2mmol.rb b/mg2mmol.rb deleted file mode 100644 index dc6b953..0000000 --- a/mg2mmol.rb +++ /dev/null @@ -1,17 +0,0 @@ -#!/usr/bin/env ruby -require_relative '../lazar/lib/lazar' -include OpenTox -newfile = ARGV[0].sub(/.csv/,"_mmol.csv") -p newfile -CSV.open(newfile, "wb") do |csv| - CSV.read(ARGV[0]).each do |line| - smi,mg = line - if mg.numeric? - c = Compound.from_smiles smi - mmol = c.mg_to_mmol mg.to_f - csv << [smi, mmol] - else - csv << [smi, mg.gsub(/mg/,'mmol')] - end - end -end |