diff options
Diffstat (limited to 'scripts/mmol2-log10.rb')
-rwxr-xr-x | scripts/mmol2-log10.rb | 32 |
1 files changed, 32 insertions, 0 deletions
diff --git a/scripts/mmol2-log10.rb b/scripts/mmol2-log10.rb new file mode 100755 index 0000000..ff4af2a --- /dev/null +++ b/scripts/mmol2-log10.rb @@ -0,0 +1,32 @@ +#!/usr/bin/env ruby +require_relative '../lib/lazar' +include OpenTox + +newfile = ARGV[0].sub(/.csv/,"_log10.csv") +p newfile +CSV.open(newfile, "wb") do |csv| + i = 1 + CSV.read(ARGV[0]).each do |line| + type,mmol = line + if i == 1 + @type = type + csv << ["SMILES", "-log10(#{mmol})"] + else + if mmol.numeric? + if @type =~ /smiles/i + c = Compound.from_smiles type + elsif @type =~ /inchi/i + c = Compound.from_inchi type + type = c.smiles + else + p "Unknown type '#{type}' at line 1." + end + mmol = -Math.log10(mmol.to_f) + csv << [type, mmol] + else + p "Line #{i}: '#{mmol}' is not a numeric value." + end + end + i += 1 + end +end |