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| author | Christoph Helma <helma@in-silico.ch> | 2021-03-08 17:41:26 +0100 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2021-03-08 17:41:26 +0100 |
| commit | 08e5768e9a446db8ab95152d2e9403a0e635ec63 (patch) | |
| tree | 6f4486c6bfd84b69febcb9d3a4d9de8fee1b1a26 /bin/fingerprints.rb | |
| parent | a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 (diff) | |
cdk predictions fixed
Diffstat (limited to 'bin/fingerprints.rb')
| -rwxr-xr-x | bin/fingerprints.rb | 2 |
1 files changed, 1 insertions, 1 deletions
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(",") |