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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/batch_fingerprint_classification.rb | |
| parent | a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 (diff) | |
cdk predictions fixed
Diffstat (limited to 'bin/batch_fingerprint_classification.rb')
| -rwxr-xr-x | bin/batch_fingerprint_classification.rb | 13 |
1 files changed, 0 insertions, 13 deletions
diff --git a/bin/batch_fingerprint_classification.rb b/bin/batch_fingerprint_classification.rb deleted file mode 100755 index 318fae6..0000000 --- a/bin/batch_fingerprint_classification.rb +++ /dev/null @@ -1,13 +0,0 @@ -#!/usr/bin/env ruby -require_relative "../lib/lazar" -model = ClassificationModel.new ARGV[0] - -File.read(ARGV[1]).each_line do |line| - if line.match(/SMILES/i) - puts "ID,SMILES,experimental,classification,probability(0),probability(1),max_similarity,nr_neighbors" - else - id,smi = line.chomp.split(",") - puts ([id] + model.predict_smiles(smi)).join(",") - end -end - |