From 158e9a7ecbc467c3db77c354f203b1176b0fc3f2 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Mon, 28 Dec 2020 18:08:58 +0100
Subject: batch processing scripts added

---
 bin/batch_fingerprints.rb | 10 ++++++++++
 1 file changed, 10 insertions(+)
 create mode 100755 bin/batch_fingerprints.rb

(limited to 'bin/batch_fingerprints.rb')

diff --git a/bin/batch_fingerprints.rb b/bin/batch_fingerprints.rb
new file mode 100755
index 0000000..cd46ee2
--- /dev/null
+++ b/bin/batch_fingerprints.rb
@@ -0,0 +1,10 @@
+#!/usr/bin/env ruby
+require_relative "../lib/lazar"
+File.read(ARGV[0]).each_line do |line|
+  unless line.match(/SMILES/i)
+    id,smi = line.chomp.split(",")
+    puts smi
+    c = Compound.from_smiles(smi)
+    puts ([c.smiles] + c.fingerprint).join(",")
+  end
+end
-- 
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