From 83591831c6e36c36d87159acba6afdfedab95522 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Thu, 18 Mar 2021 16:48:36 +0100
Subject: fingerprint predictions added

---
 bin/export-fingerprints.rb | 23 -----------------------
 1 file changed, 23 deletions(-)
 delete mode 100755 bin/export-fingerprints.rb

(limited to 'bin/export-fingerprints.rb')

diff --git a/bin/export-fingerprints.rb b/bin/export-fingerprints.rb
deleted file mode 100755
index 0e1e934..0000000
--- a/bin/export-fingerprints.rb
+++ /dev/null
@@ -1,23 +0,0 @@
-#!/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
-- 
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