Settings

The window 'General settings' allows the user to select some preferences to customize descriptor calculation and saving. It can be opened by clicking 'Settings' in the main menu bar and then 'General settings'. The window 'General settings' includes three tabs.

 

General

In this one can define:

1.Some default directories that will be automatically proposed by the program (Dragon default: none):
1.1.Directory for structure files
1.2.Directory for output files
1.3.Directory for templates
1.4.Directory for projects
1.5.Directory for script files
2.The default format for molecular structure files, which will be automatically proposed as the file type when loading input files (Dragon default: MDL file format).
3.Preference for template, that is, the template to be used when a new project starts (Dragon default: none).
4.Preference for remembering size and position of the windows (Dragon default: enabled).
5.Preference for directly opening the window 'Results' after each calculation (Dragon default: disabled).
6.Code for missing values (Dragon default: NaN). Note that the code for missing values defined in the general section of the window 'General settings' will be used throughout all the work sessions.
7.Symbol for decimal separator (Dragon default: '.').

 

Calculation

This tab collects preferences related to:

1.definition of the atom weighting schemes to be used for descriptor calculation (Dragon default: Mass (m), Van der Waals volume (v), Sanderson electronegativity (s), Polarizability (p), Ionization potential (i), Intrinsic state (s));
2.application of logarithmic transformation, that is, ln(1+x), to:
2.1.spectral moments from edge adjacency matrices (Dragon default: enabled);
2.2.Walk and path counts (Dragon default: enabled).
3.options for molecular structure coding:
3.1.reject molecules with unusual valence (Dragon default: disabled); if enabled, see Why is a molecule rejected for rules on unusual valences;
3.2.add 2D hydrogens (Dragon default: disabled); if enabled, the program will fill the molecular graph with hydrogens to complete the most common near valence of atoms. See H-depleted structures for more details.

 

Export

This tab includes preferences related to the output file. These preferences are the same as those that can be set in the tab 'Options' of the window 'Export descriptors' (see export options for further details).

 

To set the selected preferences click the button 'Accept settings'. To restore Dragon defaults, click the button 'Reset to defaults'. Note that, each time a novel preference setting related to descriptor calculation has been performed, then a new work session starts and previous results, if not saved, will be lost.