fingerprint predictions addedsingle-input-file

1 files changed, 0 insertions, 20 deletions

diff --git a/bin/batch_padel_classification.rb b/bin/batch_padel_classification.rb
deleted file mode 100755
index 6d05907..0000000
--- a/bin/batch_padel_classification.rb
+++ /dev/null
@@ -1,20 +0,0 @@
-#!/usr/bin/env ruby
-require_relative "../lib/lazar"
-model = ClassificationModel.new ARGV[0]
-model.predict_file ARGV[1]
-=begin
-File.read(ARGV[1]).each_line do |line|
-  if line.match(/Name/i)
-    file_descriptors = line.chomp.split(";")
-    model_descriptors = File.read(File.join(ARGV[0],"independent_variable_names")).chomp.split(",").collect{|d| d.gsub('"','')}
-    common_descriptors = model_descriptors & file_descriptors
-    puts "ID,SMILES,experimental,classification,probability(0),probability(1),max_similarity,nr_neighbors"
-  else
-    descriptor_values = []
-      line.chomp.split(",")
-    descriptor_values.shift
-    puts ([id] + model.predict_smiles(smi)).join(",")
-  end
-end
-
-=end