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