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:

1."Start with a new script" allows the user to build a new script file.
2."Load an existing script" allows the user to load and modify an existing script file. After having selected this option, choose the script file to be modified in the Load Script form.
3."Start from a template" allows the user to build a new script file starting from the settings of a predefined Dragon template. After having selected this option, choose the template file to be imported in the Load Script form.

 

Step 2: Input molecules

This form allows the user to define the list of molecule files to be processed. Two alternative options are given:

1."Read from standard inputs": molecules will be read from the Standard Input Stream of the system. This option can be used for pipe-line calculations. If this option is chosen, the user has to define the molecule format to be used. Note that CML format is not available for this option.
2."Load from file(s)": molecules will be read from the list of files defined by the user. Molecule files can be added to the list by clicking on the 'Browse an add file(s)' button. The user can otherwise type directly the complete file name (with its full path) and click the Add file' button.

 

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:

1."Write to standard output": calculated descriptors are directly sent to the standard output stream of the system. This option is suggested for pipe-line calculations.
2."Save as Dragon project": calculated descriptors are saved as Dragon project file.
3."Save as tabbed text file(s)": calculated descriptors are saved as tabbed text file(s). The user can decide a) to save all the calculated descriptors in a single file; b) to generate several output files, one for each selected descriptor block; c) to generate several output files, one for each selected descriptor sub-block.

Finally, in the Log options frame, the user can select one of the following options for saving the log file:

1."No log": the calculation log is not saved
2."Send log to standard output": the calculation Log is sent to the standard output stream of the system.
3."Save log to file": save the calculation log as a plain text 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.