edit the script file with Script wizard
Script wizard is a graphical interactive tool designed to build a script file that can be run by Dragon CLI. In order to use the wizard, start Dragon GUI select 'Script wizard' in the 'File' menu. The wizard will guide the user in the preparation of the script file via consecutive steps:
Step 1: Choose how to start
The user can choose between three choices:
Step 2: Input molecules
This form allows the user to define the list of molecule files to be processed. Two alternative options are given:
Step 3: Descriptors options
This form allows the user to select options for the calculation of molecular descriptors.
Step 4: Descriptors selection
This form allows the user to select the molecular descriptors to be calculated.
Step 5: External variables
This form allows the user to import numerical and text variables, such as experimental properties and labels of the processed molecules, that can be added to the calculated molecular descriptors. In order to add external variables, select the 'Include external variables at the end of each file' check box. Then, the user has to specify the file to be loaded and the parameters to correctly import external variables from it.
Step 6: Output files
This form allows the user to define how the results can be saved. There are three non exclusive options to save calculated descriptors:
Finally, in the Log options frame, the user can select one of the following options for saving the log file:
Step 7: Output options
This form allows the user to set saving options.
At the end of the consecutive steps, a form will be shown allowing the user to choose were to save the script file, that will be saved with .drs extension. Note that even if the user has started by loading an existing script, no automatic overwriting of the original script will be performed, and he or she will be given the chance to save the script with a different name.
In every step it is possible to go back to the previous one, and modify the chosen options. The wizard can be exited at any moment by simply clicking the 'Cancel' button, in this case all actual script information will be lost.
Note: old script files (created with previous versions of Dragon) can not be converted into new script files supported by Dragon 6.