diff options
Diffstat (limited to 'bin/export-fingerprints.rb')
-rwxr-xr-x | bin/export-fingerprints.rb | 23 |
1 files changed, 0 insertions, 23 deletions
diff --git a/bin/export-fingerprints.rb b/bin/export-fingerprints.rb deleted file mode 100755 index 0e1e934..0000000 --- a/bin/export-fingerprints.rb +++ /dev/null @@ -1,23 +0,0 @@ -#!/usr/bin/env ruby - -dir = ARGV[0] -fp = [] -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 -smiles = [] - -File.open(File.join dir,"independent_variables").each_line do |l| - l = l.chomp.split(",") - smiles << l.shift - fp << l -end - -fp_names = fp.flatten.sort.uniq -header = ["Canonical SMILES"]+fp_names+[endpoint_name] -puts header.join(",") - -(0..smiles.size-1).each do |i| - line = [smiles[i]]+fp_names.collect{|n| fp[i].include?(n) ? 1 : 0}+[endpoint_values[endpoints[i]]] - puts line.join(",") -end |