From 06fc914653face2c58fd4e6c47161cb03e217582 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Sun, 8 May 2016 12:22:58 +0200
Subject: default validations fixed

---
 scripts/mmol2-log10.rb | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

(limited to 'scripts')

diff --git a/scripts/mmol2-log10.rb b/scripts/mmol2-log10.rb
index 0c99a0b..f28ff8f 100755
--- a/scripts/mmol2-log10.rb
+++ b/scripts/mmol2-log10.rb
@@ -3,6 +3,7 @@ require_relative '../lib/lazar'
 include OpenTox
 newfile = ARGV[0].sub(/.csv/,"_log10.csv") 
 p newfile
+i = 1
 CSV.open(newfile, "wb") do |csv|
   CSV.read(ARGV[0]).each do |line|
     smi,mmol = line
@@ -11,7 +12,10 @@ CSV.open(newfile, "wb") do |csv|
       mmol = -Math.log10(mmol.to_f)
       csv << [smi, mmol]
     else
-      csv << [smi, "-log10(#{mmol})"]
+      #csv << [smi, "-log10(#{mmol})"]
+      p "Line #{i}: '#{mmol}' is not a numeric value."
+      csv << [smi, ""]
     end
+    i += 1
   end
 end
-- 
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