From 08e5768e9a446db8ab95152d2e9403a0e635ec63 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Mon, 8 Mar 2021 17:41:26 +0100 Subject: cdk predictions fixed --- bin/fingerprints.rb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'bin/fingerprints.rb') diff --git a/bin/fingerprints.rb b/bin/fingerprints.rb index 923be8d..862a1aa 100755 --- a/bin/fingerprints.rb +++ b/bin/fingerprints.rb @@ -1,5 +1,5 @@ #!/usr/bin/env ruby -require_relative "../lib/lazar" +require_relative "../lib/compound" File.read(ARGV[0]).each_line do |smi| c = Compound.from_smiles(smi.chomp) puts c.fingerprint.join(",") -- cgit v1.2.3