1 files changed, 23 insertions, 0 deletions
diff --git a/bin/export-fingerprints.rb b/bin/export-fingerprints.rb
new file mode 100755
index 0000000..0e1e934
--- /dev/null
+++ b/bin/export-fingerprints.rb
@@ -0,0 +1,23 @@
+#!/usr/bin/env ruby
+
+dir = ARGV[0]
+fp = []
+endpoint_name = File.read(File.join dir,"dependent_variable_name").chomp
+endpoints = File.open(File.join dir,"dependent_variables").readlines.collect{|v| v.to_i}
+endpoint_values = File.open(File.join dir,"dependent_variable_values").readlines
+smiles = []
+
+File.open(File.join dir,"independent_variables").each_line do |l|
+  l = l.chomp.split(",")
+  smiles << l.shift
+  fp << l
+end
+
+fp_names = fp.flatten.sort.uniq
+header = ["Canonical SMILES"]+fp_names+[endpoint_name]
+puts header.join(",")
+
+(0..smiles.size-1).each do |i|
+  line = [smiles[i]]+fp_names.collect{|n| fp[i].include?(n) ? 1 : 0}+[endpoint_values[endpoints[i]]]
+  puts line.join(",")
+end