From 1f956a4963f62c90475ac8e1f713b989b5a99b36 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Fri, 25 Jun 2021 13:30:16 +0200
Subject: links fixed

---
 scripts/pa-fingerprints.rb | 33 +++++++++++++++++----------------
 1 file changed, 17 insertions(+), 16 deletions(-)

(limited to 'scripts/pa-fingerprints.rb')

diff --git a/scripts/pa-fingerprints.rb b/scripts/pa-fingerprints.rb
index 344ba86..852af5c 100755
--- a/scripts/pa-fingerprints.rb
+++ b/scripts/pa-fingerprints.rb
@@ -1,20 +1,21 @@
 #!/usr/bin/env ruby
-require_relative "../../lazar/lib/lazar.rb"
-training_fingerprints = `sed -n '1p' data/mutagenicity-fingerprints.csv`.chomp.split(",")
-training_fingerprints.pop
-puts training_fingerprints.join(",")
-training_fingerprints.shift
 
-File.readlines(File.join("pyrrolizidine-alkaloids","lazar","pa-smiles.csv")).each_with_index do |line,i|
-  if i > 0
-    (id,smiles) = line.chomp.split(",")
-    c = Compound.new(smiles)
-    out = [c.smiles]
-    fp = c.fingerprint
-    training_fingerprints.each do |frag|
-      fp.include?(frag) ? out << 1 : out << 0
-    end
-    puts out.join(",")
+mp2d = {}
+File.readlines(File.join("pyrrolizidine-alkaloids","pa-mp2d")).each do |line|
+  items = line.chomp.split(',')
+  smi = items.shift
+  mp2d[smi] = items
+end
+fps = []
+mp2d.each do |smi,fp|
+  fps += fp
+end
+fps = fps.sort.uniq
+puts (["Canonical SMILES"]+fps).join(",")
+mp2d.each do |smi,fp|
+  print smi
+  fps.each do |f|
+    fp.include?(f) ? print(",1") : print(",0")
   end
+  puts
 end
-
-- 
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