From 05386e748270c337c66f6f379317ea4b25905236 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Wed, 4 May 2016 19:24:42 +0200
Subject: first reasonable results for nanoparticle crossvalidation

---
 scripts/mmol2-log10.rb | 17 +++++++++++++++++
 1 file changed, 17 insertions(+)
 create mode 100644 scripts/mmol2-log10.rb

(limited to 'scripts/mmol2-log10.rb')

diff --git a/scripts/mmol2-log10.rb b/scripts/mmol2-log10.rb
new file mode 100644
index 0000000..0c99a0b
--- /dev/null
+++ b/scripts/mmol2-log10.rb
@@ -0,0 +1,17 @@
+#!/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|
+  CSV.read(ARGV[0]).each do |line|
+    smi,mmol = line
+    if mmol.numeric?
+      c = Compound.from_smiles smi
+      mmol = -Math.log10(mmol.to_f)
+      csv << [smi, mmol]
+    else
+      csv << [smi, "-log10(#{mmol})"]
+    end
+  end
+end
-- 
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