Addition of external variables

To preliminarily evaluate relationships between properties of molecules and Dragon descriptors or to generate a unique output file that contains both molecular descriptors and properties for a set of molecules, the following flow chart summarizes the operations to be carried out.

To upload in Dragon some variables for the same set of molecules as that processed by Dragon, the 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 to select and calculate molecular descriptors;
3.click the shortcut 'External variables' icon_add_variables to launch the import procedure;
4.click the shortcut 'Export' icon_save to store the calculated molecular descriptors and imported external variables into one or more output files.

 

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