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/crossvalidation-folds.rb | 47 --------------------------------------------
 1 file changed, 47 deletions(-)
 delete mode 100755 bin/crossvalidation-folds.rb

(limited to 'bin/crossvalidation-folds.rb')

diff --git a/bin/crossvalidation-folds.rb b/bin/crossvalidation-folds.rb
deleted file mode 100755
index 16a4103..0000000
--- a/bin/crossvalidation-folds.rb
+++ /dev/null
@@ -1,47 +0,0 @@
-#!/usr/bin/env ruby
-require_relative "../lib/lazar"
-model = Model.new ARGV[0]
-ARGV[1] ? folds = ARGV[1].to_i : folds = 10
-nr_instances = model.train.size
-indices = (0..nr_instances-1).to_a.shuffle
-mid = (nr_instances/folds)
-start = 0
-0.upto(folds-1) do |i|
-  fork do
-    # split train data
-    puts "Creating fold #{i}"
-    last = start+mid
-    last = last-1 unless nr_instances%folds > i
-    test_idxs = indices[start..last] || []
-    idxs = {
-      :train => indices-test_idxs,
-      :test => test_idxs
-    }
-    p idxs
-    start = last+1
-    # write training/test data
-    cv_dir = File.join(File.dirname(ARGV[0]),"crossvalidation",i.to_s)
-    idxs.each do |t,idx|
-      file = File.join(cv_dir,t.to_s+".csv")
-      `mkdir -p #{File.dirname file}`
-      case t
-      when :train
-        File.open(file,"w+") do |f|
-          f.puts (["Canonical SMILES",model.dependent_variable_name] + model.independent_variable_names).join(",")
-          idx.collect{|i| model.train[i]}.each do |t|
-            f.puts t.join(",")
-          end
-        end
-      when :test
-        File.open(file,"w+") do |f|
-          f.puts (["Canonical SMILES"] + model.independent_variable_names).join(",")
-          idx.collect{|i| model.train[i]}.each do |t|
-            t.delete_at(1)
-            f.puts t.join(",")
-          end
-        end
-      end
-    end
-    Process.waitall
-  end
-end
-- 
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