diff options
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/batch_fingerprints.rb | |
parent | 158e9a7ecbc467c3db77c354f203b1176b0fc3f2 (diff) |
model.rb refactored, mp2d models updated
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 |