diff options
Diffstat (limited to 'bin/batch_fingerprints.rb')
| -rwxr-xr-x | bin/batch_fingerprints.rb | 10 |
1 files changed, 0 insertions, 10 deletions
diff --git a/bin/batch_fingerprints.rb b/bin/batch_fingerprints.rb deleted file mode 100755 index cd46ee2..0000000 --- a/bin/batch_fingerprints.rb +++ /dev/null @@ -1,10 +0,0 @@ -#!/usr/bin/env ruby -require_relative "../lib/lazar" -File.read(ARGV[0]).each_line do |line| - unless line.match(/SMILES/i) - id,smi = line.chomp.split(",") - puts smi - c = Compound.from_smiles(smi) - puts ([c.smiles] + c.fingerprint).join(",") - end -end |