From 9f2468afe7b45cd20472fb41b18ebeff3e4e908d Mon Sep 17 00:00:00 2001
From: gebele <gebele@in-silico.ch>
Date: Fri, 4 Aug 2017 14:02:40 +0000
Subject: script to convert mol to mmol -log10 in training dataset

---
 scripts/mol2mmol-log10.rb | 19 +++++++++++++++++++
 1 file changed, 19 insertions(+)
 create mode 100755 scripts/mol2mmol-log10.rb

(limited to 'scripts')

diff --git a/scripts/mol2mmol-log10.rb b/scripts/mol2mmol-log10.rb
new file mode 100755
index 0000000..04f64ad
--- /dev/null
+++ b/scripts/mol2mmol-log10.rb
@@ -0,0 +1,19 @@
+#!/usr/bin/env ruby
+require_relative '../lib/lazar.rb'
+include OpenTox
+newfile = ARGV[0].sub(/.csv/,"_mmol_log10.csv") 
+p newfile
+CSV.open(newfile, "wb") do |csv|
+  CSV.read(ARGV[0]).each do |line|
+    smi,mol = line
+    if mol.numeric?
+      c = Compound.from_smiles smi
+      #delog = 10**(-1*mol.to_f) #if values already -log10 but mol
+      mmol = mol.to_f*1000
+      log = -Math.log10(mmol)
+      csv << [smi, log]
+    else
+      csv << [smi, mol.gsub(/mol/,'mmol')]
+    end
+  end
+end
-- 
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