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author | Christoph Helma <helma@in-silico.ch> | 2018-08-23 17:08:34 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2018-08-23 17:08:34 +0200 |
commit | 3146140b2530bc89d13c494f2e4317b952fc31cc (patch) | |
tree | 10fd82e10e23c69ec7c36e8bc88345a9b4c3941d /scripts/predict.rb | |
parent | c94ac24d68c137e93d11f0a7d7621ab0b2e808d7 (diff) |
unique neighbor sets
Diffstat (limited to 'scripts/predict.rb')
-rwxr-xr-x | scripts/predict.rb | 24 |
1 files changed, 24 insertions, 0 deletions
diff --git a/scripts/predict.rb b/scripts/predict.rb new file mode 100755 index 0000000..9161f45 --- /dev/null +++ b/scripts/predict.rb @@ -0,0 +1,24 @@ +#!/usr/bin/env ruby +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}" |