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author | Christoph Helma <helma@in-silico.ch> | 2021-02-12 19:54:07 +0100 |
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committer | Christoph Helma <helma@in-silico.ch> | 2021-02-12 19:54:07 +0100 |
commit | a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 (patch) | |
tree | a957d9ac455e7345c51f3ab6075698f552c497d1 /bin/fingerprints.rb | |
parent | 158e9a7ecbc467c3db77c354f203b1176b0fc3f2 (diff) |
model.rb refactored, mp2d models updated
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 |