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authorChristoph Helma <helma@in-silico.ch>2021-02-12 19:54:07 +0100
committerChristoph Helma <helma@in-silico.ch>2021-02-12 19:54:07 +0100
commita29eb3e38414cd252850c9c4fb356f8b2bef6fb4 (patch)
treea957d9ac455e7345c51f3ab6075698f552c497d1 /bin/batch_fingerprints.rb
parent158e9a7ecbc467c3db77c354f203b1176b0fc3f2 (diff)
model.rb refactored, mp2d models updated
Diffstat (limited to 'bin/batch_fingerprints.rb')
-rwxr-xr-xbin/batch_fingerprints.rb10
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