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author | Christoph Helma <helma@in-silico.ch> | 2018-11-05 17:37:29 +0100 |
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committer | Christoph Helma <helma@in-silico.ch> | 2018-11-05 17:37:29 +0100 |
commit | 2361c6d9259e7ec8eea97f9bff3b24d105b3662a (patch) | |
tree | c8c6a869cf0af40b03ae4bd33ae48cbe4dfd5532 /scripts/predict.rb | |
parent | ba5372ce84bd89a937478d32eb067995214f1331 (diff) |
adjustments for latest lazar version
Diffstat (limited to 'scripts/predict.rb')
-rwxr-xr-x | scripts/predict.rb | 24 |
1 files changed, 4 insertions, 20 deletions
diff --git a/scripts/predict.rb b/scripts/predict.rb index 9161f45..57d5a8b 100755 --- a/scripts/predict.rb +++ b/scripts/predict.rb @@ -2,23 +2,7 @@ require_relative '../../lazar/lib/lazar' include OpenTox -train = Dataset.from_csv_file ARGV[0] - -model = Model::LazarClassification.create(training_dataset: train) - -n = 0 -results = {} -File.open(ARGV[1]).each_line do |l| - unless n == 0 - id,smi = l.chomp.split "," - c = Compound.from_smiles smi - result = model.predict c - results[id] = result - end - n += 1 -end - -puts results.to_json - #puts result.inspect - #rcv = Validation::RepeatedCrossValidation.create(model) -#puts "#{rcv.id}" +dataset = Dataset.find(File.read(ARGV[0]).chomp) +model = Model::Validation.find(File.read(ARGV[1]).chomp) +predictions = model.predict dataset.compounds # avoid dataset prediction to keep neighbors +puts predictions.to_json |