1 files changed, 13 insertions, 0 deletions
diff --git a/bin/batch_fingerprint_classification.rb b/bin/batch_fingerprint_classification.rb
new file mode 100755
index 0000000..318fae6
--- /dev/null
+++ b/bin/batch_fingerprint_classification.rb
@@ -0,0 +1,13 @@
+#!/usr/bin/env ruby
+require_relative "../lib/lazar"
+model = ClassificationModel.new ARGV[0]
+
+File.read(ARGV[1]).each_line do |line|
+  if line.match(/SMILES/i)
+    puts "ID,SMILES,experimental,classification,probability(0),probability(1),max_similarity,nr_neighbors"
+  else
+    id,smi = line.chomp.split(",")
+    puts ([id] + model.predict_smiles(smi)).join(",")
+  end
+end
+