Select and calculate descriptors

Dragon molecular descriptors are listed on the basis of their logical blocks and sub-blocks. The user can select the blocks, sub-blocks and single descriptors of interest by checking the corresponding check boxes in the window 'Select descriptors'. The window 'Select descriptors' can be opened by clicking the shortcut 'Descriptors' in the tool bar.

 

window_select

 

Note that descriptors can be selected only after the molecules have been loaded. Calculation of the selected molecular descriptors is performed by clicking the button 'Calculate' at the bottom right of the window. During descriptor calculation, a waiting bar will appear, indicating the elapsed and remaining time of calculation. At the end of calculation, values of the calculated molecular descriptors can be analysed by the available statistical tools. The information about performed calculation is shown in the Status window.

 

Note that every time the user calculates new molecular descriptors, even for the same set of molecules, a new work session starts.

 

Note that when the windows opens, descriptor blocks are checked according to the selected template.

 

Before opening the window Descriptor selection, the atom weighting schemes should be selected through the menu 'General settings'. If a weighting scheme is disabled, the molecular descriptors that depend on it do not appear in the descriptor selection window.

 

Note that, when the window 'Select descriptors' opens, all the molecular descriptors are checked by default except for those that cannot be calculated from the structure files loaded. For instance, from SMILES only 2D molecular descriptors can be calculated and all the descriptors that depend on the 3D molecular structure will be disabled. In this way, Dragon helps the user to select the most appropriate descriptors for the loaded structure files.

 

If a template has been previously loaded, only the descriptors specified in the template will be automatically checked in the descriptor selection window.

 

The user can choose to export only a subset of the selected molecular descriptors after calculation in the 'Export results' menu.