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:

1.open 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';
2.click the shortcut 'Molecules' icon_load to load the molecular structure files of interest;
3.click the shortcut 'Descriptors' icon_descriptors to select and calculate molecular descriptors;
4.click the shortcut 'Export' icon_save to store the calculated molecular descriptors into one or more output files.

 

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