To test the molecular descriptors calculated by this software, six molecular datasets of are provided. Click the example data icon in the tool bar to access these molecular datasets.

This datasets will permit to make simple test calculations. To perform descriptor calculations, click the respective checkboxes to select the desired configuration options. Finally, explore the results by using ASCII text editor, Excel or Weka as viewer program.

The first four data were suggests by the International Academy of Mathematical Chemistry as benchmark data sets in order to promote the comparison of new and old molecular descriptors, evaluate their predictive ability and provide better understanding of their meaning. Two other datasets are provided in this section (Cramer’s steroid data and derivatives of 2-furylethylenes). Both data sets have become a benchmark for the assessment of novel QSAR methods.

Note: Data references are given in the readme text file. The example datasets are provided in SMILES , mol and sdf file formats.