Basic calculation

Users can follow the flow chart below in order to calculate Dragon descriptors and export them for further analysis. Options for calculation and result export are set according to the standard template. Operations to be carried out are the following:

1.click the shortcut 'Molecules' icon_load to load the molecular structure files of interest;
2.click the shortcut 'Descriptors' icon_descriptors; then click the button 'Calculate' to start calculation of the standard Dragon descriptors;
3.click the shortcut 'Export' icon_save to store the calculated molecular descriptors in the output file.

 

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