new scripts and files added

1 files changed, 26 insertions, 0 deletions

diff --git a/scripts/tensorflow-pa-predictions.rb b/scripts/tensorflow-pa-predictions.rb
new file mode 100755
index 0000000..0eeb155
--- /dev/null
+++ b/scripts/tensorflow-pa-predictions.rb
@@ -0,0 +1,26 @@
+#!/usr/bin/env ruby
+
+smiles = {}
+lines = File.readlines(ARGV[1])
+lines.shift
+lines.each do |line|
+  cid,smi = line.chomp.split(",")
+  smiles[cid] = smi
+end
+
+lines = File.readlines(ARGV[0])
+lines.shift
+lines.each do |line|
+  id,prob = line.chomp.split(",")
+  prob.to_f < 0.5 ? pred = 0 : pred = 1
+  if id.match(/^\d+$/)
+    puts [smiles[id],pred].join(",")
+  else
+    if smiles.values.include? id
+      puts [id,pred].join(",")
+    else
+      cansmi = `echo "#{id}" | obabel -ismi - -ocan | tr -d "\t"`.chomp
+      puts [cansmi,pred].join(",")
+    end
+  end
+end