more script consolidations

1 files changed, 30 insertions, 0 deletions

diff --git a/scripts/tsne-mp2d-distances.rb b/scripts/tsne-mp2d-distances.rb
new file mode 100755
index 0000000..f0a3afd
--- /dev/null
+++ b/scripts/tsne-mp2d-distances.rb
@@ -0,0 +1,30 @@
+#!/usr/bin/env ruby
+require_relative "../../lazar/lib/similarity.rb"
+
+independent_variables = []
+smiles = []
+ARGV.each do |f|
+  File.readlines(f).each do |l|
+    items = l.chomp.split ","
+    smiles << items.shift
+    independent_variables << items
+  end
+end
+
+dist = []
+independent_variables.each_with_index do |v1,i|
+  dist << []
+  line = []
+  independent_variables.each_with_index do |v2,j|
+    if j > i
+      d = 1-Similarity.tanimoto([v1,v2])
+      dist[i][j] = d
+    elsif i == j
+      d = 0
+    else
+      d = dist[j][i]
+    end
+    line << d
+  end
+  puts ([smiles[i]]+line).join(",")
+end