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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/fingerprints.rb
parent158e9a7ecbc467c3db77c354f203b1176b0fc3f2 (diff)
model.rb refactored, mp2d models updated
Diffstat (limited to 'bin/fingerprints.rb')
-rwxr-xr-xbin/fingerprints.rb6
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