diff options
Diffstat (limited to 'bin/fingerprints.rb')
-rwxr-xr-x | bin/fingerprints.rb | 6 |
1 files changed, 6 insertions, 0 deletions
diff --git a/bin/fingerprints.rb b/bin/fingerprints.rb new file mode 100755 index 0000000..923be8d --- /dev/null +++ b/bin/fingerprints.rb @@ -0,0 +1,6 @@ +#!/usr/bin/env ruby +require_relative "../lib/lazar" +File.read(ARGV[0]).each_line do |smi| + c = Compound.from_smiles(smi.chomp) + puts c.fingerprint.join(",") +end |