generate QSAR data set
This tool reads input from sd-files and generate features for QSAR analysis.
Activity data (response values) for a training set are taken from sd-properties of the input file; the name of this property can be specified by option '-act'.
The following number of features will be automatically created for each molecule in your sd-file:
* 40 atom and bond count descriptors
* 2 connectivity indices (Balaban and Zagreb index)
* 4 partial charge descriptors
* 14 surface descriptors
* 133 topological descriptors (functional group counts)
If desired, you can also read additional descriptors from a csv-file; in this case you need to specify the file with the above options.
Output of this tool is a data file that can be used by other QuEasy tools (e.g. ModelCreator).