Customized calculation

Expert users can follow the flow chart below in order to customize descriptor calculation. The operations to be carried out are the following: the window 'General settings' by clicking 'Settings' in the menu bar, then select your settings in the calculation and export tabs; exit the window clicking the button 'Accept'; the shortcut 'Molecules' icon_load to load the molecular structure files of interest; the shortcut 'Descriptors' icon_descriptors to select and calculate molecular descriptors; the shortcut 'Export' icon_save to store the calculated molecular descriptors into one or more output files.