1 files changed, 10 insertions, 0 deletions
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