diff options
author | gebele <gebele@in-silico.ch> | 2016-12-12 09:15:48 +0000 |
---|---|---|
committer | gebele <gebele@in-silico.ch> | 2016-12-12 09:15:48 +0000 |
commit | da086fad5b45c0d7b59feb40d0108ac620613933 (patch) | |
tree | 7e9cf8c9332e30552ab255ee9b30e04e904977b4 /scripts/mg2mmol.rb | |
parent | 32a16d99b51642cac8e75f90c43753d8d05ab770 (diff) | |
parent | 4570f11444bc10da88d849e9a2812e95a8933c8a (diff) |
merged development
Diffstat (limited to 'scripts/mg2mmol.rb')
-rwxr-xr-x | scripts/mg2mmol.rb | 17 |
1 files changed, 17 insertions, 0 deletions
diff --git a/scripts/mg2mmol.rb b/scripts/mg2mmol.rb new file mode 100755 index 0000000..dc6b953 --- /dev/null +++ b/scripts/mg2mmol.rb @@ -0,0 +1,17 @@ +#!/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 |