mutagenicity downloads moved, PaDEL metadata

1 files changed, 22 insertions, 0 deletions

diff --git a/bin/export-sdf.rb b/bin/export-sdf.rb
new file mode 100755
index 0000000..4f4a9ff
--- /dev/null
+++ b/bin/export-sdf.rb
@@ -0,0 +1,22 @@
+#!/usr/bin/env ruby
+require_relative "../lib/lazar.rb"
+
+dir = ARGV[0]
+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.collect{|v| v.chomp}
+compounds = []
+
+File.open(File.join dir,"independent_variables").each_line do |l|
+  compounds << Compound.new(l.chomp.split(",").shift)
+end
+compounds.each_with_index do |compound,i|
+  sdf_lines = compound.sdf.sub(/\$\$\$\$\n/,"").split("\n")
+  sdf_lines[0] = compound.smiles
+  sdf = sdf_lines.join("\n")
+  sdf += "\n> <#{endpoint_name}>\n"
+  sdf += endpoint_values[endpoints[i]]
+  sdf += "\n"
+  sdf += "\n$$$$\n"
+  print sdf
+end