From a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Fri, 12 Feb 2021 19:54:07 +0100
Subject: model.rb refactored, mp2d models updated

---
 bin/fingerprints.rb | 6 ++++++
 1 file changed, 6 insertions(+)
 create mode 100755 bin/fingerprints.rb

(limited to 'bin/fingerprints.rb')

diff --git a/bin/fingerprints.rb b/bin/fingerprints.rb
new file mode 100755
index 0000000..923be8d
--- /dev/null
+++ b/bin/fingerprints.rb
@@ -0,0 +1,6 @@
+#!/usr/bin/env ruby
+require_relative "../lib/lazar"
+File.read(ARGV[0]).each_line do |smi|
+  c = Compound.from_smiles(smi.chomp)
+  puts c.fingerprint.join(",")
+end
-- 
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