class KaziusAlerts

# File lib/kazius-alerts.rb, line 77
def self.error(alert)
  if CONFIDENCES[alert[0]]
    return 1 - CONFIDENCES[alert[0]]
  else
    return 1 - CONFIDENCES["other SAs"]
  end
end

# File lib/kazius-alerts.rb, line 47
def self.predict smiles
  smi2mol = OpenBabel::OBConversion.new
  smi2mol.set_in_format("smi")
  mol = OpenBabel::OBMol.new
  smi2mol.read_string(mol, smiles)

  matches = []
  prediction = false
  error_product = 1

  smarts_pattern = OpenBabel::OBSmartsPattern.new
  SMARTS.each do |sma|
    if sma[2]
      smarts_pattern.init sma[1]
      if smarts_pattern.match(mol)
        smarts_pattern.init sma[2]
        matches << sma if !smarts_pattern.match(mol)
      end
    else
      smarts_pattern.init sma[1]
      matches << sma if smarts_pattern.match(mol)
    end
  end

  matches.each { |m| error_product *= error(m) }

  prediction = true if matches.size > 0
  {:prediction => prediction, :error_product => error_product, :matches => matches}
end