Example #1
0
  /**
   * Gets the defaultAtoms attribute of the NumberOfC object
   *
   * @return The defaultAtoms value
   */
  public double getDoubleValue(Molecule mol) {
    BasicGroupContributions contrib = null;
    contrib = BasicGroupContributionHolder.instance().getGroupContributions("LogP");

    double logP;
    logP = GroupContributionPredictor.predict(contrib, mol);

    return logP;
  }