Export descriptors

The 'Export descriptors' window can be opened by clicking 'Export' in the 'File' menu or the corresponding shortcut in the tool bar. It enables only after having calculated molecular descriptors and allows storing them into an output ASCII file.

 

This window is divided into two tabs.

In the first tab (Descriptor selection), the user can:

select the molecular descriptors to be saved in the output file;
choose the type of saving (single file, one separate file per block, one separate file per sub-block);

In the second tab (Options), the user can select the export options.

 

The button 'Add external variables' at the bottom right of the window becomes active when there are external variables previously loaded. Clicking it, a window opens where the user can check the variables to be saved in the same file as the selected molecular descriptors.

 

Once variables and options have been selected, the 'Save' button opens a command dialog window, which enables the user to specify the output file name and where to store it. Note that the file name can be given with the desired extension.

 

As an example, if we want to save the first three descriptor blocks in three separated text files, we must:

1.check the 'One file per block' option in the section 'How to save' at the bottom of the window 'Export descriptors';
2.set the file name format in the text field 'File name format for blocks' of the tab 'Options', e.g. "my results [%b] that is %n.txt";
3.click the 'Save' button;
4.choose the folder where the files must be saved.

 

The following output files (each storing only the descriptors of the corresponding block) will be generated:

"my results [1] that is Constitutional indices.txt"
"my results [2] that is Ring descriptors.txt"
"my results [3] that is Topological indices.txt"